Faculty Profiles -University of Gujrat

Prof. Dr. Dr. Abdul Majid Sandhu

Designation : Professor (Tenured )
Specialization : Physics

Office Number : +(92) +92533643112
Office Exten : 216

Biography

Dr. Abdul Majid is Professor and Chairperson in the department of Physics University of Gujrat, Gujrat, Pakistan. His research interests include experimental and computational studies of semiconductors at bulk and nanoscale for utilization in electronic, optoelectronic, magnetic, and energy devices. He has more than twenty five years of academic and research experience at national and international organizations. He received his PhD from Quaid-I-Azam University, Islamabad, Pakistan while conducting research work on ion implanted GaN and AlInN at Institute of Semiconductor Physics, Chinese academy of Science, Beijing, China. He carried out Postdoctoral research at Osaka University, Osaka, Japan and studied layered semiconductors using computational techniques. He has supervised a number of research theses and published a lot of articles / Book Chapters / Books in reputed ISI indexed journals / Forums.

Brief statement of Research Interest

Experimental and computational study of semiconductors at bulk and nanoscale for utilization in electronic, optoelectronic and magnetic devices

Education

Phd,Quaid-e-Azam University Islamabad

Honors and Awards

Best Book Award Punjab Higher Education Commission awarded in 2024
Postdoctoral studies as JSPS research fellow in Computational Physics Osaka University, Osaka, Japan
Productivity Aaward PCST

Memberships

Member Pakistan Physical Society
Chair Physics Society of UOG

Supervisions

Student Name	Degree	Title	Status / Completed Year
ANISA BATOOL	BS	FIRST-PRINCIPLES INVESTGATION OF PHOTOCATALYSIS MECHANISM IN Al2S3, B2S3, BAlS3, BZrS3, AND AlTeCl MONOLAYERS Hydrogen production from photocatalytic water splitting is an appropriate way to fulfill the green energy needs of the present world. Here, we found a new material, AlTeCl monolayer in monoclinic phase as a good photocatalyst for water splitting and it is a two-dimensional semiconductor. Density functional theory-based calculations are employed to understand the structural and electronic properties of Al2S3, B2S3, BAlS3, BZrS3, and AlTeCl (both in orthorhombic and monoclinic phase) with band gap values 1.54 eV, 1.89 eV, 2.9 eV, 0 eV, 3.08 eV, and 2.29 eV respectively. Among all these materials, AlTeCl in monoclinic phase is more suitable for overall water splitting by satisfying the band edge alignment with band gap value of 2.29 eV and it is also dynamically and thermally stable material. This monolayer shows significant optical absorbance in ultraviolet region. Also, an effective water splitting on monolayer AlTeCl by solar energy is proved by Gibbs free energy diagram and nudged elastic band simulation. All these qualities of monolayer AlTeCl shows that this two-dimensional semiconductor is a promising photocatalyst for water splitting.	2024
AYESHA IMTIAZ	BS	First Principles Study of Structural, Electronic, and Transport Properties of Heterostructures Al2CO/AlN, Al2CO/BN, and Al2CO/GaN Interface engineering is the key to unlocking extraordinary performance and efficiency in the quest for next-generation nanodevices. In-depth DFT analyses of the structural, electronic, thermal, and dynamic stability along with the transport properties of three crucial interfaces, Al2CO/AlN, Al2CO/BN, and Al2CO/GaN, are presented in this thesis. Firstly, the heterostructures are optimized by stacking appropriate cell size supercells in order to get the lattice mismatch less than 5%. The charge analysis of the heterostructures is also done to check their bonding nature, localization and delocalization of the charges. These interfaces are particularly noteworthy for their low band gap values of 0.48 eV for Al2CO/BN, 0.95 eV for Al2CO/AlN, and 0.68 eV for Al2CO/GaN. This characteristic makes them perfect for applications that need effective charge transfer and optical transitions. We reveal the complex links between interface properties and nanodevice performance by using this integrated method. We perform the NEGF simulation to examine the transport properties of our heterostructures in the form of their transmission spectra (TS), charge density (HOMO & LUMO), and IV characteristic curves to check their response towards applied variable voltage. The examination of transport properties of these heterostructures reveal the Schottky behavior of Al2CO/AlN heterostructure. Our research clarifies the ideal interface design, paving the way for the creation of high-performing nanodevices with improved thermodynamic, quantum, and electronic characteristics. These low band gap interfaces have the potential to completely transform industries such as quantum computing, energy harvesting, electronics, and optoelectronics, unlocking the full potential of nanotechnology.	2024
IRTAZA TAHIR	BS	FIRST PRINCIPLES INVESTIGATION ON Al2CO/SiC FOR APPLICATION IN GAS SENSING In this work, Al2CO/SiC material is investigated to check its possibility to be used in gas sensing. First principles calculations are performed to predict its behavior by Adsorption small molecules (H2O, O2, H2, SO2, NH3 and NO) on the host material. The geometrical properties Al2CO/SiC after adsorption of different molecules have been explained. The steadiest adsorption site for each molecule is determined. It has been founded that H2O, H2, NH3 are adsorb physically on Al2CO/SiC. While the molecules such as O2, NO, and SO2 adsorption chemically on Al2CO/SiC. The adsorption of O2, NO, and SO2 significant influences the electronic properties of Al2CO/SiC. This fact indicate that Al2CO/SiC has great sensitivity for O2, NO, and SO2. Moreover, recovery time is calculated for each of the above molecules. H2 has the shortest recovery time because of very engagement with Al2CO/SiC.	2023
HAFSA RAZA	BS	THEORETICAL ASSESSMENT OF CHROMIUM DI-TELLURIDE AS AN ANODE FOR APPLICATION IN LITHIUM ION BATTERY In the pursuit of efficient and sustainable energy devices, rechargeable lithium-ion batteries (LIBs) have emerged as a key component due to their high energy density, long lifespan, and good rate capability. Ongoing research aims to enhance the performance of LIBs, with a particular focus on the cathode, anode, and electrolyte. This study explores and compares the potential of utilizing MoTe2 and CrTe2 as a novel anode material for LIBs based on first-principles theoretical predictions. While CrTe2 in its layered form demonstrates stability at high temperatures, it is unable to accommodate lithium ions without structural deformation in its pure stoichiometric state. The reaction of lithium with both stoichiometric and non-stoichiometric CrTe2 is found to be endothermic, rendering them unsuitable for lithiation processes in LIBs. However, our investigation reveals that Li intercalation into the host, specifically in the presence of a Cr monovacancy, exhibits an exothermic process. Motivated by this observation, we conducted a detailed study of this system. Using a supercell configuration of structure, where x represents the lithium insertion level, we calculated an average lithium insertion voltage of 0.72 V and a theoretical capacity of 1744.84 mAhg^(-1). Furthermore, we examined the diffusion barrier encountered by lithium atoms during movement along the crystalline a-axis and c-axis. We found that the minimum energy path for lithium diffusion along the a-axis involves traversing between carbon atoms while linking hexagonal rings. Conversely, for motion along the c-axis, the route via hexagonal rings presents the lowest energy path.The reduced diffusion barrier observed in CrTe2 suggests rapid movement of lithium ions, indicating the potential for fast-charging capabilities when CrTe2 is employed as an anode material. This study highlights the promising prospects of utilizing CrTe2 in LIBs and provides valuable insights into the structural and electrochemical properties of this system.	2023
BAZGHA	BS	INERT GASES SENSING USING PALLADIUM CLUSTERS DECORATED GRAPHENE: A DFT STUDY The detection of inert gases is challenging due to their inactive nature due to which preparation of their gas sensors is difficult task. This work reports comprehensive first principles investigations to design inert gas sensors. Graphene sheets decorated with palladium clusters Pdn (n = 2-6) were optimized followed by adsorption of inert gases (He, Ne, Ar, Kr, Xe and Rn) using density functional theory formulism. The adsorption energies were calculated which predicted that Pd2-Gr sensor has good sensitivity towards neon and xenon. The sensor Pd3-Gr appeared more effective towards detection of krypton gas having adsorption energy of 1.185eV. Helium happened to be detected by Pd4-Gr Sensor with adsorption energy of 1.194eV. Similarly, Pd5-Gr Sensor is found more effective for sensing radon and argon gases. Pd6-Gr Sensor has least adsorption energy which indicates that Pd6-Gr sensor is not favorable sensor for sensing of inert gases. To check sensor response towards varying voltage we performed non-equilibrium green function (NEGF) calculations on the prepared sensors. The gas upon adsorption to the sensing layers may donate or capture electrons which change resistance of the layer. It leads to change in current of the sensing layers which helps sensing of the inert gas. From NBO and Mulliken charge analysis it is observed that only helium accept charge from Pd2-Gr sensor. The other inert gases acted as donor and sensing layer act as accepter. The conclusions from this work are hoped to be beneficial for fabrication of inert gas sensors for laboratory as well as industrial applications.	2022
HAJIRAH KANWAL	BS	THEORETICAL STUDY OF STRUCTURAL AND THERMAL PROPERTIES OF TWO DIMENSIONAL MATERIALS Two-dimensional (2D) materials have exhibited exceptional properties which meet the demands of future applications. These materials appeared after discovery of graphene in 2004 offered such device grade characteristics at nanoscale which did not appear on bulk scale. The research turned to search alternate 2D materials when drawbacks of graphene became surfaced. Despite significant successes and unprecedented efforts which consequent upon several beyond-graphene 2D materials, the complete potentials of such materials are still unexplored which may restrict their usage in devices. This work was carried out with motivation to investigate the thermal stability of several 2D-mono-layered materials including graphene, Borophene, Aluminene, Germanene, BN, SiC and MoS2 on the basis of classical Molecular Dynamics Simulations. Prior to the implementation of the conditions for thermal calculations, the structures were optimized using Geometry-Optimization method. It appeared that all the structural parameters which includes lattice-constant, bond-length and dihedral angles were precisely determined. On the contrary, it was found that several materials beyond graphene can resist up-to certain temperature ranges, depicting the material dependent thermal stability. The radial distribution function (RDF) was calculated which pointed towards thermal broadening, bond breakage and bond formation for the slabs. The RDF-peaks were found to characterize the probability of finding any particle in the nearest neighbors which extend the phenomenon of thermal stability. Thermal stability was compared by plotting the temperature and energy curves from which, the phase transition temperature and heat capacity was determined for the slabs including graphene as benchmark. The phase transition temperatures are found as 4510 K, 2273 K, 933 K, 1670 K, 3246 K, 4050 K, and 1460 K for graphene, Borophene, Aluminene, Germanene, BN, SiC and MoS2 respectively. Besides the analysis of temperature-energy variations, the thermal broadening are also determined and discussed to examine the thermal-stability for usage of the materials in high temperature applications.	2020
HIRA BATOOL	BS	STUDY OF STRUCTURAL AND ELECTRONIC TRANSPORT PROPERTIES OF GERMANENE AND InTeCl USING FIRST PRINCIPLES Two dimensional (2D) material are considered excellent candidates for future electronic devices due to their exceptional properties. These materials earned research and industrial attention after discovery of graphene in 2004. The quest to find the alternative 2D materials increased after the drawbacks of graphene in various applications came to the surface. After putting great efforts many beyond graphene 2D materials have been discovered till date. But still there is need to explore and synthesis more such materials exhibiting better stability and capabilities for application in future electronic devices. This work is carried out to investigate the investigate the structural, electronic and transport properties of InTeCl in bulk and slab periodicities. Further, to benchmark the extracted results, comparison is made with well-known 2D material germanene. Before simulating the structures for investigating the transport and electronic properties the structural minimization using geometry optimization was ensured. After determining all lattice parameters including bond-length, lattice constants and bond angles accurately, electronics properties using single–point calculation method were determined. The band gap for planner germanene is 0.59 eV whereas its value for the bulk and 2D InTeCl appeared as 1.16 eV and 1.404 eV respectively. Then we applied generic and flexible method for investigating transport properties that is based on density functional theory tight binding method combined with non-equilibrium green functions. We calculated IV-characteristic curve for germanene at 0V, 0.1V and 0.2V and also for bulk and 2D InTeCl at 0V, 0.1V, 0.2V and 0.3V values of externally applied voltage. We also determined the transmission spectra for both materials and at the end we compared the characteristic curve for both InTeCl (bulk and 2D) and germanene and checked their conductivity trend.	2018
AMBER BATOOL	BS	FIRST PRINCIPLES STUDY OF ELECTRONIC, VIBRATIONAL AND OPTICAL PROPERTIES OF TiSiO4 CLUSTERS Transition metal silicates clusters are known as a promising material due to structural, thermodynamic stability, vibrational as well as optical properties in the industrial and semiconducting field of electronics. The hybrid TiSiO4 cluster is a renewed member of transition metal silicates which has shown reasonable properties like structural stability, thermal stability, optical and vibrational properties. In the recent dissertation, comprehensive research was performed to elaborate the structural, thermal, optical and vibrational properties, i.e., Raman and IR spectra. Substitution of Si and Ti atom in the exciting Ti2O4 and Si2O4 clusters. All this the entire was performed using first principle calculation, implemented in the ADF band. Hybrid B3LYP functional and GGA-PBE exchange-correlation functional used to perform calculations. A comprehensive description of the projected density of states, Raman and IR spectra, CD spectra, Excitation spectra, HOMO-LUMO gap and atomic orbital contribution of clusters atom. The performed calculation and calculated results is expected to provide useful prediction in the field of TM hybrid cluster as well as in the experimental field.	2018
Anum Imtiaz	BS	A DENSITY FUNCTIONAL THEORY STUDY OF FRANCK-CONDON SPECTRUM OF ZINC OXIDE NANOPARTICLES Zinc oxide nanoparticles containing different number of atoms were constructed in the guided user interface of the Amsterdam Density Functional package. Calculations of exchange correlational energies were taken with a B3LYP energy functional correction using TZ2P basis sets for the structures. Molecular orbital structures revealed important electronic structure properties and related quantum size effects. Frequency analysis gave the vibrational structure of the particles. Franck-Condon spectrum of these structures showed the vibronic transitions. Franck-Condon factors calculated revealed that zero to zero ground state vibronic transition has maximum electronic probability overlap and is most probable among all vibronic transitions with a Franck-Condon factor of 0.987 for 2-atoms ZnO nanoparticle and 0.982 for 4-atoms ZnO nanoparticle.	2012
BISMA WASIM	MS	Exploration of Novel 2D Al2CO/XN (X=B, Al, Ga) Heterostructures for Photocatalytic Hydrogen Evolution Two-dimensional (2D) materials have opened a gateway of designing heterostructures with various combination of properties. This work focuses on exploration of the structural, electronic and optical properties of Al2CO/h-XN (X = B, Al, Ga) heterostructures by the implementation of Density Functional Theory (DFT). The structural, dynamical and thermodynamical stability of these heterostructures is demonstrated through binding energy, phonon spectra and molecular dynamics. The investigated heterostructures (Al2CO/h-BN, Al2CO/h-AlN and Al2CO/h-GaN) are direct bandgap semi-conductors with possessing narrow band gaps (0.48 eV, 0.94 eV, 0.68 eV respectively). The small effective masses of charge carriers in these heterostructures attribute to the high carrier mobility. The feasibility of these heterostructures for Hydrogen Evolution Reaction (HER) has also been examined with an outcome of Al2CO/h-AlN and Al2CO/h-GaN heterostructures fulfilling the criterion. Moreover, the effect of external electric field was also investigated for the most stable heterostructure, i.e., Al2CO/h-AlN and consequently, a transition from semi-conducting to metallic phase was observed. The optical absorption spectrum of these heterostructures reveals a significant absorption in Infrared (IR) region with Al2CO/h-BN possessing the highest absorption. Our theoretical outcomes propose that Al2CO/h-XN heterostructures are promising candidates for applications in 2D material based photocatalysis and optoelectronic devices.	2024
Muhammad Nouman Qayyum	MS	Alkali Metals Li, Na, and K Decorated B4C3 Monolayer for Hydrogen Storage: A DFT Study The modeling and development of new materials for efficient hydrogen storage is essential in the framework of hydrogen-based economics. This investigation studied hydrogen storage properties of light metal atoms (Li, Na, and K) decorated B4C3 monolayers based on first-principles density functional theory calculations. The light metal atoms were stably decorated on the surface of pure B4C3 monolayer with high binding energies and without causing agglomeration. The physical adsorption of the H2 molecules on the Li, Na and K decorated B4C3 monolayers was enhanced compared to the pristine B4C3 monolayer. Furthermore, the Li, Na and K decorated B4C3 monolayers exhibited high gravimetric densities of 6.60 wt%, 7.19 wt%, and 5.75 wt%, respectively. The average adsorption energies of Li, Na and K decorated B4C3 monolayers with maximum adsorbed H2 molecules were -0.16 eV, -0.25 eV and -0.35 eV, respectively. The 4Na-decorated B4C3 monolayer was proved more efficient for H2 storage due to high gravimetric density (7.19 wt%) and desorption temperature of 319 K, close to the room temperature. The 4Na-decorated B4C3 monolayer adsorbed 28H2 molecules, whereas 4Li and 4K decorated monolayers absorbed 24H2 molecules each. So, the decoration of the Na on the B4C3 monolayer was suitable for the physical adsorption of the H2 molecules through electrostatic interaction. These findings provide a theoretical understanding of the exceptional H2 storage characteristics of novel B4C3 monolayer after the decoration.	2024
IRAM SHAHZADI	MS	Role of Vacancies in Photocatalytic Properties of Al2CO Monolayer and its Interface The two-dimensional materials (2D) earned great importance in many fields because of their excellent physical and chemical properties. To further enhance the properties of the 2D materials for useful applications, the material’s modifications have been found worthwhile and can be carried out via engineering of defects, alloying, thickness variations, by building the interfaces and heterostructures, etc. The analysis of recent literature revealed the observation of desirable results in several 2D materials by engineering of defects. In the present work, we have planned to study the intrinsic defects in Al2CO monolayer to investigate their role in the monolayer for enhancing the properties and its application after the interface formed. The hydrogen generation from water splitting process is an effective method to overcome the problems related with energy sources and environment. So, there is need to investigate simple, effective, and inexpensive photocatalyst with an appropriate band gap and band off sets along with efficient electrical and optical properties. We suggested various types of intrinsic defects for the individual slab to design a suitable interface for photocatalysis application by using density functional theory (DFT) based methodologies. The structural, electronic, optical properties are investigated fort the defect based which are vacancies Al2CO and its interface Al2CO/Al2Se3. The hydrogen evolution reaction (HER) is studied for vacancy based interface Al2CO/Al2Se3 which has a direct band gap of 1.491 eV which satisfies that the reaction is exothermic and not difficult to carry out. The optical properties of the interface reveal that the interface has a strong absorption coefficient in the visible to infrared region. Hence its performance is effective for solar-to-hydrogen conversion. This study demonstrates that the vacancy based interface Al2CO/Al2Se3 is suitable for the hydrogen evolution under the presence of sunlight.	2024
Abdul Manan	Ph.D	Development of Efficient and Low-Cost Algorithms for Solving Minimum Vertex Cover Problem The minimum vertex cover problem (MVCP) is a well-known combinatorial optimization problem of graph theory. No algorithm exists till date that can exactly solve the problem in a deterministic polynomial time scale. However, several algorithms have been proposed to approximately solve the problem with computational economy. Such algorithms can find the vertex cover for larger graphs in a reasonably short time. In this work four algorithms are proposed, the first algorithm VCBIS (Vertex Cover by Independent Set) ensued a remarkable accuracy of 1.0008 in term of the ratio error. For six different graphs mentioned herein, new optimal values are found better than standard values. A lemma is also proposed to find a lower bound for the minimum vertex cover.A second approximate algorithm VRDU (Vertex Removal and Degree Update) is proposed that finds an approximate minimum vertex cover (MVC). The efficiency of VRDU is analyzed and a reduction in average ratio error is found compared to other state of the art algorithms with same complexity. Using the standard benchmark graphs the VRDU yielded an average ratio error 1.002. For six benchmarks VRDU slightly improves the MVC as compared to the standard value. The third algorithm shared edges (ASE) aim to solve the MVCP approximately by a novel graph decomposition approach. The decomposition of the graph yields a subgraph that contains edges shared by triangular edge structures. A subgraph is covered to yield a subgraph that forms one or more Hamiltonian cycles or paths. In order to reduce complexity of an algorithm for finding MVC a fourth algorithm ASER (ASE Reduction Strategy) based on the reduction strategy is formulated. The ASE and ASER algorithms gives the better approximate error ratio and improvement in optimum vertex cover values for few graphs.	2024
Adil Mubeen (17016110-006)	Ph.D	Computational Study of Spin Thin Film Transistor Based on Transition M¬etals Doped Two-Dimensional Tin Oxide The development of modern materials with desired properties became a necessity of the moment, which led the researchers to explore new materials and reveal the novel properties of already existing electronic materials. The two-dimensional (2D) SnO monolayer has gained considerable notoriety on account of its unparalleled applicability in the realm of electronic nanomaterials. The establishment of diluted magnetic semiconductors (DMS) with stable magnetic ordering is essential to making them applicable in the spintronics field. The 2D semiconducting materials are doped most often with transition metal (TM) to induce magnetic ordering in their non-magnetic structures. The significance of the DMS gave the motivation to design a spin-TFT based on the TM-doped SnO monolayer (TM:SnO). The 3d TM impurities, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, are substitutionally doped in the SnO monolayer host structure. The TM doping in the host material caused modifications in the structural, electronic, magnetic, and transport properties. The ADF-BAND code is used to implement density functional theory (DFT) to investigate the electronic structure and magnetic ordering. The non-equilibrium Green function (NEGF) formalism coupled with DFT is used to examine the transport properties of materials. The formation energy findings are utilized to determine the stability of the doped structures. The impurity Sc, Ti, V, Cr, Mn, Fe, Co, and Cu atoms doped in the host structure showed magnetic behavior, while no magnetization was detected for Ni and Zn doping. The results are discussed with the novel explanation of crystal field splitting (CFS) effects in square planar complexes of the 2D TM:SnO structures. The analysis based on the magnetic ground state examination revealed that the Ti, Cr, and Cu-doped structures have an antiferromagnetic (AFM) ground state, while the Sc, V, Mn, Fe, and Co-doped systems have a ferromagnetic (FM) ground state. The maximum values of a net magnetic moment and Curie temperature are calculated for the Mn and Co-doped structures, respectively. The study also includes a detailed investigation of the exchange interactions. The p-d and sp-d types of magnetic interactions are identified in the doped structures caused by the hybridizations of the 3d orbitals of the impurity TM atoms with the s and p states of the host. The transport properties of TM:SnO materials are also investigated. The NEGF technique is implemented on spin-TFT devices in order to estimate the transmission spectra, DOS graphs, and spin-polarized I-V plots. The spin-polarized I-V plots were utilized for calculating spin filter efficiency (SFE), which is employed to determine the spin-polarized current within spin-TFT devices. The outcomes of the study point out that the TM:SnO-based DMS may be helpful to realize spin-TFT devices in the near future.	2023
USAMA NAJAM	MS	First Principles Study of Monolayered B4C3 as Anode in Lithium Ion Batteries This thesis presents a comprehensive first-principles study of monolayered B4C3 as an anode material in lithium-ion batteries. The investigations were performed using the ADF Band code, starting from geometry optimization and then absorption of Li ions on the surface of B4C3. The adsorption sites for Li atoms were systematically explored, and the process of lithiation was studied until the lithiation energy reached a positive value. Theoretical calculations were conducted to evaluate the theoretical capacity of the B4C3 monolayer, yielding a value of 2451.79 mAh per gram. This analysis provides valuable insights into the potential energy storage capabilities of B4C3 as an anode material. Furthermore, the diffusion path of Li atoms within the monolayer was investigated using the nudged elastic band (NEB) method. By calculating the diffusion coefficient, the mobility and kinetics of Li ions were examined, shedding light on the performance of B4C3 as a Li-ion battery anode material.Overall, this study contributes to the fundamental understanding of B4C3 as an anode material in Li-ion batteries. The results offer crucial information regarding its lithiation behavior, theoretical capacity, and Li-ion diffusion characteristics, providing a basis for further experimental investigations and potential advancements in energy storage technology.	2023
AMINA SHEHBAZ	MS	Structural and Electronic Properties of Al2CO/SiC Interfaces: A DFT Study The hydrogen generation from water splitting process is an effective method to overcome the problems related with energy sources and environment. To solve current environmental issues the most effective approach is to utilize two dimensional (2D) materials due to their superior properties. So, there is need to investigate simple, effective, and inexpensive photocatalyst with an appropriate band gap and band off sets along with efficient electrical and optical properties. However, it is still difficult to develop economical photocatalyst with outstanding catalytic activity and extended stability to carry out hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). In this work, we have predicted a novel 2D interface of Al2CO and SiC by using density functional theory (DFT) calculations. We have predicted the structural, electronic, optical, and interfacial properties of Al2CO/SiC interface. The result indicates that AB stacking of the interface is most stable and has direct band gap with 1.38eV. The charge analysis exhibits that Al2CO/SiC interface is formed by strong covalent interaction. The band alignment reveals that interface has suitable band offsets for the oxidation and reduction process with the type-I band alignment. The Gibbs energy for the HER is -0.37eV exhibits that these reactions are not difficult to carry out. This study demonstrates that Al2CO/SiC interface is suitable for hydrogen production in the range of 0 pH under ultraviolet region.	2023
SWERA KHALID	MS	DFT STUDY OF 3d TRANSITION METALS ADSORPTION ON B4C3 FOR SPINTRONIC APPLICATIONS The exceptional characteristics exhibited by the recently predicted monolayer B4C3 have sparked significant interest in its exploration and the potential applications in nanoelectronics. In this study, we utilize density functional theory (DFT) to computationally investigate the structural, electronic, and the magnetic properties of 3d transition metal (TM) adsorption on B4C3. Our calculations reveal that Ti, V, Cr, Mn, Fe, Co, and Cu adsorption on B4C3 results in magnetic behavior, whereas no magnetic solution is observed for Ni adsorption. Furthermore, Ti, V, Cr, and Co adsorbed B4C3 systems exhibit magnetic half-metallic properties. Through DFT, we are able to calculate the work function, perform ELF analysis, and determine the interaction energy of materials. In addition, periodic energy decomposition analysis (pEDA) is employed to better understand interaction energy between the components. Moreover, we investigate the magnetic couplings between two TM adsorbates within a system. Specifically, V and Co adsorbed systems display ferromagnetic (FM) coupling, while Cr, Mn, and Fe adsorbed systems exhibit antiferromagnetic (AFM) coupling. These findings highlight potential of these systems for applications in magnetic storage and spintronics.	2023
RUSHBA ZULFIQAR	MS	First Principles Study of Structural and Electronic Properties of Ti2O3-Ce2O3 Alloys This study employs Density-functional theory (DFT) methods to investigate the structural and electronic properties of Ce2O3-Ti2O3 alloys at 2 dimensional (2D) scale. We systematically examine the structural properties of Ce2O3-Ti2O3 encompassing lattice parameters, atomic positions, and bond lengths. Furthermore, band structure analysis and density of states (DOS) calculations are employed to explore the electronic features of alloys. By employing these computational techniques, a comprehensive understanding of the structural and electronic characteristics of materials is achieved, providing valuable insights for its potential applications in various fields. Our main objective was to explore the impact of Ce impurities in the pure crystal structure of Ti2O3 at each Ti site in full alloy range. Our findings revealed that all the materials were structurally stable. Initially, we observed that the monolayer of pure Ti2O3 exhibited semiconducting behavior with a narrow band gap of 0.29 eV. However, upon incorporating Ce substitution into the pristine crystal structure, all the prepared alloys showed an increase of population of states in the band structure. Notably, the band gap of Ti3CeO6 alloy decreased to 0.14 eV. As we continued to incorporate higher concentrations of Ce, the band gap eventually reduced to zero. This trend was consistent across other metallic alloy systems, including Ti2Ce2O6, TiCe3O6, Ce2O3. Moreover, our results revealed that an increased concentration of Ce atoms led to the emergence of magnetic behaviour in the alloys. Conversely, lower percentages of Ce atoms and pristine monolayers did not exhibit such magnetic properties. Further our investigation showed series of materials have dominant ionic character and it decreases linearly with an increase of Ce percentage.	2023
NIMRA ZAIB RAZA	MS	A DFT Study of Physical Properties of Inorganic Molecular Cages and Intercage Interactions The inorganic molecular crystals (IMCs), which have an anisotropic crystal structure, have drawn a lot of interest because of their unique structure. These molecules are arranged in crystals that are held together by weak forces. As a result, there is a distinction in the bonding between intra-cage interactions and inter-cage interactions. As these cages are the fundamental unit of those materials and most of their properties are dependent on the geometry, their arrangement and the interactions present in between these cages. In this paper, the structural arrangement and the interaction between the two cages of three IMCs i.e., antimony oxide (Sb2O3), phosphorous tri-selenium (P4Se3) and phosphorous trioxide P4O6 molecular crystal in zero dimensions (0D) are investigated in details. The ADF code based on Density Functional Theory (DFT) is used to investigate the above-mentioned properties of material. To examine the interactions and bonds in considerable detail, we have considered only few cages e.g., two cages for Sb2O3 each containing 10 atoms, performed their interaction studies and discussed the results briefly. For the interaction studies, several tests performed that includes the ETS-NOCV (Extended Transition State-Natural Orbital for Chemical Valence), NBO (Natural Bond Orbital) and QTAIM (Quantum topology of atoms in molecules). These findings showed that there was weak Van der Waals (vdWs) association along the inter-cages and significant covalent bonding within the cage. These kinds of structures could be the most suitable to implement in a system that must operate with high pressures and materials that can resist stress. Their electronic, vibrational transport and optical properties are also studies. As the cages are inert so the charge transfer is calculated through the hopping rate.	2023
SHERAZ AHMAD	MS	FIRST PRINCIPLES STUDY OF CrGeTe3 FOR APPLICATIONS IN Li ION BATTERY There have been unprecedented research efforts to produce efficient and sustainable electrode materials for rechargeable lithium-ion batteries (LIBs) renowned due to high energy density, long life cycle and good rate-capability. Despite remarkable successes, the reserchers are still trying to improve the performance of LIBs. The main parts of the battery are cathode, anode and electrolyte, whose performance can directly influence the efficiency of the LIBs. This work aimed to use CrGeTe3 as a new anode material in LIBs on first-principles based theoretical-predictions. The reaction of Li with CrGeTe3 is found exothermic, which points to their suitability for lithiation process in LIBs and motivates us to study this system in detail. The energy-profiling at highly symmetry points in the host structure results in the site B Ge-Cr being the most favourable energy site for lithium intercalation in CrGeTe3. The reaction is found exothermic tills 14 Li atom intercalation beyond this limit the reaction in no more exhothermic.After intercalation, Li donates 2s electron to Ge atom of the host structure and the maximum charge transfer occour at 6 Li intercalation. The maximum value of the lithium insertation voltage calculated by Grand Canonical Monte Carlo simulation is 3.41 V and the theoretical capacity is 620.60 mAh/g. The diffusion barrier faced by lithium atom is 0.27eV which is the minimum value, while moving along the x-axis within the top and middle hexagonal rings. On the other hand, along the y-axis, the route via hexagonal rings is the second minimum energy path. The minimum diffusion barrier allows lithium-ion to move more quickly and hence facilitate fast charging of LIBs. The steric intraction of Li are considerable with Ge and Te atoms which would be the reason for the capacity fade problems.	2021
SABA KIRAN	MS	COMPUTATIONAL STUDY OF SOLVATION EFFECTS ON PERFORMANCE OF DYE SENSITIZED SOLAR CELL DSSC are economical, easy to fabricate, efficient and also produce less contamination to environment. The main hurdle in commercial application of these cells is their low efficiency as compared to conventional photovoltaic devices. The efficiency of these cells can be improved by improving the performance of its components. The main component of DSSC is photoanode and its working depends on photoinjection. The absorption of incident light by dye molecule and then to inject the dye molecule in semiconducting oxide is known as photoinjection. The basic part of photoanode is dye molecule upon which the absorption of light and then injection of electron into semiconducting oxide depend. The efficiency of DSSC can be improved by increasing the efficiency of photoanode. This study involves the study of solvation effect on dye D1 which is an original dye structure and its 3 modified structures which have better LHE than the original dye. The solvation effect is studied on structural, optoelectronic and optical properties of these 4 dyes. The dyes are named as D1, D1A, D1B and D1C. The solvation effect of 5 polar solvents acetonitrile, acetone, water, ethanol and methanol is studied. The solvents are selected on the basis of literature review for organic dyes. The solvation is done using COSMO solvation model which is a continuum solvation model and treats the solvent as a cavity around solute. The first step is to study the properties of all 4 dyes in gas phase so we can compare the results. The optimized dyes are again optimized in solvents to study solvation effect. The structural and electronic properties of solvated dyes are studied and compared with gas phase. The results showed that the structure of D1, D1B and D1C are not greatly affected by solvation but D1C is affected its structure changed due to solvation. The molecular orbitals levels in some cases stabilized and destabilized in some cases. The dipole moment of all the dyes increased in solvents same is with the solvation energy. The bond lengths changed in solvents in some cases it increased and decreased somewhere. To study absorption spectra single point calculations UV-Vis spectra are done to study absorption spectra. The peak shifts in all 4 dyes are observed. The dye D1, D1B and D1C showed great red shift and D1A showed blue shift. The LHE of all dyes other than D1A is increased. All the results showed that water is not a suitable solvent for these organic dyes.	2021
FAREEHA JABEEN	MS	A DFT STUDY OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MoGeTe3 The energy storage devices are at the heart of current research activities in the best interest of mankind. In order to provide an insight of new two-dimensional materials for energy relevant applications, MoGeTe3 is computationally investigated. The work is done using the density functional theory (DFT) based code ADF-BAND to investigate the structural and electronic properties of the material. The unit cell of 2D MoGeTe3 consists of the 3 layers having 6 Mo, 6 Ge and 18 Te atoms. The structural optimization of MoGeTe3 exhibited that the material is stable in the form of 2D layered material and has hexagonal sturcture. The electronic band gap of MoGeTe3 appeared zero whereas spin polarized states in band structure of the material are found. The calculations including spin-orbit coupling pointed out antiferromagnetic character in the material which reveals its potential for device grade applications.	2021
Shahbaz Khan (15014310-002)	Ph.D	Study of Activated Carbon-based Conducting Polymer Composites for Electrochemical Energy Devices The recent development of supercapacitors and fuel cells owes to improvement of electrodematerials. The electrodes based on electro-active carbon materials have been significantlyemployed for enhancement of cyclic stability and cost-effectiveness of supercapacitors.The composites of activated carbon (AC) and conducting co-polymers, PANI:PPy/AC,PEDOT:PPy/AC and PANI:PEDOT/AC for electrode materials of supercapacitors weresynthesized by potentio-static technique at linear sweep voltammetry (LSV) intercept point(potential) of respective monomers. The synthesized composites were analyzed by ScanningElectron Microscopy (SEM) for morphology, BET analysis for surface area and pore sizemeasurement. Fourier Transform Infrared (FTIR) Spectroscopy was performed foridentification of functional groups. The electrochemical measurements of synthesizedcomposites for supercapacitors were investigated by Galvanostatic Charge-Discharge (GCD),Cyclic Voltammetry (CV) and Electrochemical Impedance Spectroscopy (EIS). The maximumcalculated values of specific capacitance, energy density and power density among threecomposites were 622 Fg-1, 47 Whkg-1 and 2223 Wkg-1 respectively for PEDOT:PPy/AC.The composites for low temperature solid oxide fuel cell (LT-SOFC) anode were synthesizedby using solid state reaction method and fabricated composites were analyzed for morphologyby SEM, elemental analysis by EDX, BET for surface area measurement and pore sizedistribution and X-ray diffraction (XRD) technique for structural properties. The crystallitesizes of pure and AC additive composites were calculated and found in the range from 50 nmto 70 nm. The fabricated composite materials were found porous and 0.5% AC additivecomposite was observed more porous with surface area 1245 m2g-1 and pore size 5.33 nm. Theelectrical conductivity as well as power density of the SOFC composite was evaluated attemperature 600ºC. The maximum measured conductivity was 4.79 Scm-1 by using 4-probemethod and the value of power density of the fuel cell comprising LiNiCuZn-O + 0.5% ACadditive composite anode was evaluated as 455 mWcm-2.	2021
KHUZAIMA HUSSAIN	MS	STUDY OF SODIUM INTERCALATION INTO SILICON CARBIDE FOR APPLICATION IN SODIUM ION BATTERIES In recent past there have been unrivalled research efforts to produce effective energy storing devices. The application of sodium ion batteries (NIB) for use as rechargeable energy storage devices is yet under research due to limited knowledge on electrode materials. The energy requirements for electrical appliances and issues related to contemporary ion batteries motivated us to search the potential materials for anode in NIBs. In order to explore the materials suitable for ion batteries, investigations of ion intercalation in the materials is carried out. This work is carried out using, density functional theory implemented in ADF-BAND code, with motivation to explore the potential of Silicon carbide (SiC) for anode material to be used in NIBs. SiC has exceptional chemical and physical properties due to which it is suitable electrode material for energy storage devices. It has a large number of polytypes out of which three structures 2H, 4H and 3C are investigated for sodium intercalation in this work. The structural and electronic properties helped to study the environmental and suitability of material whereas nudged elastic band method (NEB) shed light on diffusion mechanism of Na atom in the matrix. R-interstitial site is most favorable side for 2H and 4H whereas Tc-interstitial is preferred site for 3C polytypes. The pure SiC is found unfavorable for Na intercalation whereas mono and deviancy of silicon appeared to provide a plausible route to meet the objectives. The mono vacancy SiC have enough space to accommodate single sodium atom while di-vacancy SiC intercalates two sodium atoms. The diffusion study revealed that the migration path along z-direction offer minimum barrier energy for sodium migration as compare to other paths. The molecular dynamic calculations show that 4H-SiC sustains the high thermal stability as compare to 2H-SiC and 3C-Si that will avoid the explosion of battery in harsh environments.	2020
SHOAIB AHMAD	MS	THEORETICAL STUDY OF BIO-PHYSICAL PARAMETERS INVOLVED IN STABILITY OF ENGINEERED PROTEINS This study explains the development and classification of the thermostable serine protease. To understand the fact and figures of thermostability of all biological macromolecules at high temperature, protein engineering is one of the best ways to figure out those parameters which are responsible for high stability, catalytical activity and structural rigidity. The protein was computationally engineered through different techniques such as site-directed mutagenesis, molecular dynamics simulation, docking analysis, Ramachandran plot and study of the static features of well-characterized serine protease. According to the selection of site-directed mutagenesis through FireProt web tool, two mutants A29G and V336I show high stability and rigidity results. The Ramachandran plot results indicate the structure of serine protease residues lie in lower energy region (98.6%). The molecular docking analysis highlighted the mutants better catalytic efficiency. We used the Python and rigidity theory-based approach, named constraint network analysis and molecular dynamics simulation to find the thermodynamic thermostability of serine protease at two different temperature levels such as 315 and 345 K on 30 ns time intervals. CNA and molecular dynamics simulation results demonstrated high thermostability and structural rigidity for both the mutants (A29G and V336I) as compare to wild-type structure of serine protease. These mutants show positive impact which is successfully analyzed through CNA, that means we have confidently proposed the implementation of CNA in protein engineering or in rational designing approach to get high thermodynamic thermostability and structural rigidity. CNA to make it an interesting tool to find out the robust results related to the biomolecular structural rigidity, thermodynamic thermostability, flexibility and functions.	2019
MARYIUM MUNIR	MS	TAILORING THE PROPERTIES OF TiO2 QUANTUM DOTS BY TRANSITION METALS DOPING FOR APPLICATION IN DYE SENSITIZED SOLAR CELLS As a multipurpose material, Titanium dioxide (TiO2) has been extensively studied for its technological applications which include photocatalytic activities and DSSC’s. In this work, detailed first principles-based calculations were carried out to design TiO2 quantum dots in order to enhance the photo-catalytic activity for application in Dye-sensitized Solar cells (DSSC’s). The structural, optical and electronic properties of different sized pure as well as doped TiO2 quantum dots were calculated by applying DFT and DFTB methods. The self-consistent charge density functional tight binding theory (SCC-DFTB) was used to model the TiO2 Quantum dots of increasing realistic size up to 3.0 nm which can be used in practical applications. The size dependence of density of states, position of molecular orbitals and HUMO-LUMO gap on the size of quantum dots were investigated. It appeared that, when the size of QD’s approaches to 3.03 nm, the energy gap narrowed down due to quantum confinement effects. The QD Ti27O54 was doped with 3d transition metals to further explore the possibility of tailoring the properties. The dopants introduced 3d impurity gap states which opens opportunity to band gap or positions of principal bands. The position of shifted fermi level was monitored to explore the changes in conductivity and n- or p-type behaviors of the doped QDs. It was observed that TiO2 QDs doped with V and Cr showed the n-type behavior while those doped with Sc, Mn and Fe showed p-type behavior. The findings are helpful to enhance the photo-current efficiency of Dye-Sensitized Solar Cells and use the materials in electronic and optoelectronic properties. It is expected that this work to be quite useful for experimentalists to synthesis the materials in order to modify photo-catalytic action and other characteristics.	2019
Maryam Sana	MS	Computational Study on Improvement of Photoinjection in Dye Sensitized Solar Cell A dye-sensitized solar cell (DSSC) is a cost effective, easy to fabricate and most efficient third generation solar cell. Photoanode is an important component of DSSC whose performance greatly affects the functioning and efficiency of DSSC. In order to improve light absorption, dyes are coated on photoanode that causes photoinjection of electron from dyes to semiconductor. The photoinjection of electrons is major phenomenon involved in performance of DSSC that may be addressed to enhance the efficiency of the cell. In this work computational investigation is carried out to predict new organic dyes with the motivation to improve efficiency of DSSC by monitoring the photoinjection in the photoanode. In order to meet the objectives, 15 new organic dyes are simulated by adding oligothiophene, pyridine, benzothiadizole and triarylamine in 3 different Carbazole based organic photosensitizers. The structural optimization of the dyes is followed by calculation of characteristics including electronic, photoelectronic, optical and structural properties in detail. The dyes were dissolved in methanol and water to investigate effects of solvation. In order to study photoinjection, various sized amorphous (TiO2)n particles are designed and studied where n = 4, 6, 12, 24, 48 and 96. The dyes are adsorbed in monodentate adsorption method on (TiO2)96 and (TiO2)24 to study photoinjection. The parameters of photoinjection and recombination kinetics are studied in detail by calculating UV/Vis excitation spectra of Dye/TiO2 complexes. This work reports new organic dyes capable of improved photoinjection and efficiency of DSSC.	2019
SYEDA AFRINISH FATIMA	MS	THEORETICAL ASSESSMENT OF SILICON CARBIDE AS INTERCALATION COMPOUND FOR APPLICATION IN LITHIUM ION BATTERY There have been unprecedent research efforts to produce efficient and sustainable energy devices in recent past. One of the major components in this technological revolution is rechargeable lithium ion battery (LIB) which is renowned due to its high energy density, long life cycle and good rate capability. Despite remarkable successes, the research efforts to improve the performance of LIBs is still at heart of research related to energy devices. The main parts of the battery are cathode, anode and electrolyte whose performance can directly influence the efficiency of the LIB. This work was aimed at using silicon carbide as a new anode material in LIB on the basis of first-principles based theoretical predictions. It appeared that the anode material in its bulk form can work at high temperatures. However, the material in its pure stoichiometric form is not able to accommodate the lithium ions without structural deformation. The reaction of Li with stoichiometric as well as non-stoichiometric SiC are found endothermic which points to their unsuitability for lithiation process in LIBs. However, Li intercalation into the host in presence of Si monovacancy appeared an exothermic process which motivated us to study this system in detail. The average value of the lithium insertion voltage and theoretical capacity are calculated as 1.87 V and 85 mAh/g respectively for the host simulated in the form of supercell LixSi15C16. The diffusion barrier faced by lithium atom while moving along crystalline a-axis is minimum when it follows a path that links hexagonal rings while passing in between the carbon atoms. On the other hand, in case of motion along c-axis, the route via hexagonal rings is a minimum energy path. The low diffusion barrier will facilitate the lithium ion to move quickly that points to fast charging capability of the battery when SiC is used as anode.	2019
KHADIJA TUL KUBRA	MS	COMPUTATIONAL STUDY OF TRANSITION METALS DOPED SIC SLABS FOR APPLICATION AS COUNTER ELECTRODE IN DYE SENSITIZED SOLAR CELLS Counter Electrode is an important component of Dye Sensitized Solar Cell (DSSC) whose catalytic activity strongly influences efficiency of the cell. In this work, a comprehensive computational study was carried out to explore new materials obtained after doping of transition metals into silicon carbide (SiC) to improve the functioning DSSC. The slab model SiC after doing with several 3d and 4d transition metals (Ti, V, Cr, Fe, Mn, Zr, Tc, Nb, Mo, Ru, Pt) was studied to investigate the structural, electronic properties and catalytic activity of the material. To study amount of charge exchanged between the slab and electrolyte, the tri-iodide and mono- iodide were adsorbed on the slab and the adsorption energy values for found to explore the iodine reduction reaction (IRR). The energetics and charge transfer between the slabs and adsorbents pointed out dissociation of tri-iodide into iodine and mono iodide and iodine. The iodine was further broken-down into mono iodides that absorb the charge from the counter electrode. The comparative study pointed out that adsorption of tri-iodide is energetically is computationally tough to model. The adsorption of mono iodide can be used alternately to calculate the charge transfer. To study the electronic properties and find out the nature of slab material after doping and adsorption, the density of states and band structure plots were analyzed in detail. It was found material remained semiconductor after doping and adsorption. To find the favorable site of adsorption the energy profiling was carried out by placing the mono-iodide at different possible sites on the slabs. The thorough analysis of energies, charge transfer and Density of States suggested that Mn, Ti, Zr, Nb doped SiC slabs exhibited improved catalytic activity than that of Pt doped SiC based counter electrodes. The findings of this study predicted new materials which can substitute Pt and relevant materials for use as counter electrodes in DSSC.	2019
BAKHTAWAR SADIQA	MS	MOLECULAR DYNAMICS STUDY OF WATER SPLITTING BY MODIFIED TIO2 SLABS Since long, it has been focus of research to find out the simple and straightforward ways that could overcome the global energy needs. For that photo electrolysis of water is widely adopted way that harvest the light from sun in the presence of semiconductor material. The process happen in the photochemical cell where we can obtain clean hydrogen and oxygen at cathode and photo anode respectively. Our work will focus on the interaction of water with the semiconductor material TiO2 that has been widely used as photo anode, we studied the electronic optical and thermodynamical interaction of semiconductor with water. We use first principle calculations to study the interaction of slab with water molecule. Then we dope the TiO2 slab with Transition metals. Like Fe, Co, Mn, and Cr and will study its interaction with water. After that we used force field based reactive molecular dynamics simulation to study the thermodynamic effects on water. For that we studied effect of temperature, pressure and water concentration at the interface of semiconductor water during water splitting reaction. We found Fe as best dopant in the TiO2 material to be used for photo catalytic activity as it activates the process by having high oxidation state of the overall material.	2019
MUHAMMAD SAIM RAFIQUE	MS	COMPUTATIONAL DESIGN OF SnO BASED DILUTED MAGNETIC SEMICONDUCTORS FOR APPLICATION IN SPIN THIN-FILM-TRANSISTOR Layered oxide semiconductor materials are well known for their astronshing electronics and optical properties including flat panel LCDs. We focused on Thin Film Transistors, mainly spin based thin film transistors, known as Spin TFTs. SnO is well known and find applications in TFTs. we will try to induce spin in the transistor by TM doping. For that we doped SnO with Manganese (Mn) , Chromium (Cr) and iron (Fe).	2018
NADIA PARVEEN	MS	STUDY OF EFFECTS OF SOURCE GASES ON THE SYNTHESIS OF SILVER NANOPARTICLES BY ATMOSPHERIC GLOW DISCHARGE MICROPLASMA Due to the potential applications and its distinct properties (like magnetic, electronic, optical, biological and catalytic) the metal nanoparticles have attracted tremendous attention. The effect of plasma source environment on the quality of silver nanoparticles is investigated in this study by keeping all the other parameters constant such as discharge voltage, discharge time, and rate of feeding gas at room temperature. Precursor concentration is also varied to check its effect on the particle size. It also includes discussion on the mechanism of particle formation. Silver nanoparticles are fabricated by atmospheric pressure microplasma glow discharge using two sources helium and Argon to generate the microplasma for execution of the study. The synthesized silver nanoparticles are characterized by UV-vis spectroscopy for optical properties, X-Ray diffraction to study crystalline structure of the synthesized samples, scanning electron microscopy (SEM) for size and morphology of the silver nanoparticles, Energy dispersive X-Ray (EDX) for elemental analysis and Fourier transform infrared spectroscopy (FTIR) for the identification of the functional groups present in the fabricated samples, surface enhanced Raman spectroscopy (SERS) for the study of structural and plasmonic behavior.	2018
SADDIQA HABIB	MS	WATER SPLITTING STUDY OF TRANSTION METAL NITRIDES USING DIFFERENT COMPUTATIONAL STRATGIES In the pursuit of sustainable energy to meet the future requirements, water splitting has shown great optimism. The process of water splitting is feasible energy producing mechanism in many ways especially it is cost effective, abundant, clean and affordable in all aspects. Researcher worked a lot in this field, however still there are many hurdles to commercialize this scheme. The deficiencies include cost effectiveness, abundance, stability etc. of material and low hydrogen yield. In this work we carried out a systematic first principles study to address these problems. The strategies followed include (i) the adsorption study of water molecule on different slabs of transition metal nitrides by using ADF-BAND and (ii) the reactive force field study of water splitting and hydrogen yield by slabs of transition metal nitrides by using ADF-ReaxFF. The major materials studied during this work include slabs of YN, ZrN, WN2, Cu3N, PtN2, ZnN, Zn3N2. The outcomes of this study revealed that the adsorption study of copper nitride was found cheapest to split water into its constituents as compared to other materials. Zinc Nitride offered the best hydrogen yield. The results pointed out importance of time step and temperature on hydrogen yield in ReaxFF simulations.	2018
MEHREEN JAVED	MS	A DFT STUDY OF 3d-4f EXCHANGE INTERACTION IN Ti-Ce CODOPED GaN The 3d-4f exchange interaction study in Ti and Ce codoped GaN lead to design and fabricate innovative dilute magnetic semiconductor possessing intrinsic ferromagnetism at ambient temperature. The intermediate bands and impurity levels formation in band gap of host material predicts it to be an excellent candidate for future solar cell generation, magnetic storage and optoelectronic devices, operating at high Curie temperature. For Ti and Ce codoped GaN, the configuration with nearest neighbored dopants and diluted dopant concentration of 6.25% is regarded the most stable one. The 3d-4f exchange interaction suggests 4f-5d-CB hybridization as well as metal to metal charge transfer supporting excellent luminescence phenomena. Apparently Ti and Ce simultaneous incorporation in GaN suggests a decrease in band gap from 2.02eV to 1.5eV but additional impurity states near conduction band maximum edge suggest a Moss Burstein shift of 1.8eV rendering resulting product a wide band gap holding n-type degenerate semiconductor. In Ti doped GaN, the 3d-3d double exchange interaction and in Ce doped GaN, the 4f-4f superexchange interaction is dominated in Ga1-x-yTixCeyN configuration with x,y=6.25% by 3d-4f superexchange interaction and with x,y= 3.125% by 3d-4f double exchange interaction. Instead of 3d-4f indirect exchange interaction in Ti and Ce codoped GaN a prominent evidence of direct exchange interaction is observed by partially switching Hubbard-U effect that in general seem to knocks out self-interaction error of GGA by shifting occupied (unoccupied) states towards lower (higher) energy end.	2015
IRSLAN ULLAH ASHRAF	MS	Study of Rare Earth Modified LiFePO4 for Upgradation of Cathode Material in Lithium Ion Batteries Li ion batteries are considered the best energy storage materials and they are widely being adopted, and commercialized in the today technology, But still they are considered below the required level of output on the world energy devices radar. This encouraged the researchers and scientists in all over the world to keep the pace of work undamped in this field of research. There are number of cathode materials that have been proposed and tested in different scale of time since the production of LIBS. We have chosen olivine phosphate family to work on this material using first principle calculations based DFT techniques that is widely being implemented in material modeling and simulation. We have completely relaxed the geometry of olivine phosphates and made a comparison between LiFePO4 LiCePO4 and LiGdPO4 by performing the overall electronic and ionic properties analysis. We have observed diminishing of states at band edges. Also it was found f-block metal cations have strong interaction in their environment that stimulate Li ion diffusivity in the crystal and may resist the motion of Li ion Migration. Migration barrier was also calculated for Li hoop in both of crystalline networks. This has been found that Li migration barrier is higher in Gd based cathode, that shows immense electrostatic interactions of Gd that are not going in the favor for Li ion conduction in the material.	2014

Journal Publications

1. Raza, Nimra Zaib, Abdul Majid, Alia Jabeen, Sajjad Haider, and Kamran Alam. “First principles study on interactions in inorganic molecular crystals at zero dimensions” Journal Of Molecular Structure, December 2025 DOI:
2. Anwar, M., Durrani, M., Buzdar, S. A., Majid, A., Alarfaji, S. S., & Khan, M. I. “Evaluation of Sb/Bi heterostrcuturestructure as anode material for Li/Na/K-ion intercalation batteries: A DFT study” Computational And Theoretical Chemistry, March 2025 DOI:
3. Batool, H., Majid, A., Manan, A., Ahmed, N., Haider, S., & Alam, K “First principles investigations on structural, electronic, optical, and thermodynamical properties of bulk and surfaces of In2CO” Materials Science In Semiconductor Processing, February 2025 DOI:
4. Majid, A., Tasawar, S., Raza, H., Alam, K., Alkhedher, M., Haider, S., & Ahmed, N. “2. Uncovering the Potential of Two-Dimensional SrRuO3 as anode material in Li, Na, Mg, Ca, K, and Zn ion Batteries: First-Principles investigations of structural, electronic and electrochemical properties” Journal of Energy Storage, January 2025 DOI:
5. Batool, H., Majid, A., Shahzadi, I., Alkhedher, M., Manan, A., Haider, S., & Alam, K “On the prospects of solid state hydrogen storage: First-principles investigations of two-Dimensional In2CO” International Journal Of Hydrogen Energy, December 2024 DOI:
6. Majid, A., Javed, M., & Jabeen, A. “A DFT Investigation of Anion Photoelectron Spectroscopy and Franck Condon Spectroscopy of Cadmium Sulphide Clusters ” Pakistan journal of scientific and industrial research, October 2024 DOI:
7. Khan, M. I., Khurshid, M., Alarfaji, S. S., & Majid, A. “Bismuthene as a novel anode material of magnesium/zinc ion batteries with high capacity and stability: a DFT calculation” Physical Chemistry Chemical Physics, October 2024 DOI:
8. Abdul Majid, Rushba Zulfiqar, Naeem ahmad, Sajjad Haider, Kamran Alam, Najmul Hassan. “First principles study of structural and electronic properties of Ce substituted Ti2O3 slabs with compositions TixCe4-xO6 ” Materials Science In Semiconductor Processing, September 2024 DOI:
9. Majid, A., Raza, N. Z., Ahmad, S., & Alkhedher, M “Electrochemical Performance of P4Se3 as High-Capacity Anode Materials for Monovalent and Multivalent Ion Batteries” Materials Chemistry And Physics, August 2024 DOI:
10. Haider, Z., Farooq, A., Tayyab, M., Musharaf, M., Ahmed, N., Majid, A., & Javed, K. “Improvement in stability and exploring the photovoltaic properties of CsPbI2Br thin films for perovskite solar cells” Journal Of Alloys And Compounds, June 2024 DOI:
11. Abdul Majid, Usama Najam, Sheraz Ahmad, Mohammad Alkhedher “On the prospects of using B4C3 as a potential electrode material for lithium-ion batteries” Materials Science In Semiconductor Processing, June 2024 DOI:
12. Iqrar, U., Masood, U., Alarfaji, S. S., Iqbal, T., Majid, A., & Khan, M. I. “Adsorption behavior of different cresols on bismuthene: a DFT study” Rsc Advances, June 2024 DOI:
13. Abdul, Nimra Zaib Raza, Sajjad Haider, Kamran Alam, and Samia Naeem “Electronic Transport Properties of Molecular Clusters Sb4O6, P4Se3, and P4O6” Journal Of Physical Chemistry A, June 2024 DOI:
14. Khalid, S., Umer, I., Buzdar, S. A., Majid, A., ul Hassan, N., Alarfaji, S. S., & Khan, M. I “Investigating the dilute magnetic semiconductor behavior of 4d transition metal adsorption on B4C3” Journal Of Magnetism And Magnetic Materials, May 2024 DOI:
15. Abdul Majid, Muhammad Ramzan, Sheraz Ahmad “Unraveling the potential of Al2CO bilayer as anode material in magnesium ion battery and unsuitability for lithium ion battery ” Journal Of Alloys And Compounds, April 2024 DOI:
16. Shehbaz, A., Majid, A., Batool, H., Alkhedher, M., Haider, S., & Alam, K “Probing the potential of Al2CO/SiC heterostructures for visible light driven photocatalytic water splitting using first-principles strategies” Journal Of Materials Chemistry A, April 2024 DOI:
17. Muhammad Isa khan, Swera khalid, Abdul Majid, Saleh S. Alarfaji “Empowering spintronics performance of 3d transition metal adsorbed B4C3 monolayer: A DFT outlook ” Journal Of Physics And Chemistry Of Solids, April 2024 DOI:
18. Hira Batool, Abdul Majid, Sheraz Ahmad, Adil Mubeen, Mohammad Alkhedher, Waseem Sharaf Saeed, Ahmad Abdulaziz Al-Owais, and Aqeel Afzal “Phase-Dependent Properties of Manganese Oxides and Applications in Electrovoltaics ” ACS Omega, January 2024 DOI:
19. Irfan, M., Mustafa, A., Shakoor, A., Niaz, A. N., Anwar, N., Imran, M., & Majid, A. “Raman spectroscopy and electrical properties of polypyrrole doped dodecylbenzene sulfonic acid/Y2O3 composites” Revista Mexicana De Fisica, January 2024 DOI:
20. Qurat-ul-Ain, Rana Rashad Mahmood Khan, Muhammad Pervaiz, Zohaib Saeed, Abdul Majid, Maira Liaqat “Graphene-Based Enzymatic and Non-Enzymatic Electrochemical Glucose Sensors: Review of Current Research and Advances in Nanotechnology” ChemistrySelect, December 2023 DOI:
21. Hira Batool, Abdul Majid, Mohammad Alkhedher, Niyazi Bulut, Ibrahim Al-Adwan. “A DFT study of quantum electronic transport properties of InTeCl ” Materials Science In Semiconductor Processing, December 2023 DOI:
22. Alia Jabeen, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar “Impacts of structural downscaling of inorganic molecular crystals - A DFT study of Sb2O3 ” Materials Science In Semiconductor Processing, November 2023 DOI:
23. Mian Azmat, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar “A first-principles study on two-dimensional tetragonal samarium nitride as a novel photocatalyst for hydrogen production ” International Journal Of Hydrogen Energy, September 2023 DOI:
24. Adil Mubeen, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar “First principles investigations on electronic and magnetic properties of Fe: SnO monolayer ” Optical And Quantum Electronics, August 2023 DOI:
25. Muhammad Isa Khan, Momina Ashfaq, Abdul Majid, Laraib Noor, Saleh S Alarfaj “Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications ” Journal Of Molecular Modeling, August 2023 DOI:
26. A. Majid, B. Khadim, M. Alkhedher, S. Haider and M. S. Akhtar “Modeling of Inert Gas Sensors Using First Principles Methods ” Ieee Sensors Journal, August 2023 DOI:
27. Qurat-Ul-Ain Sandhu, Muhammad Pervaiz, Abdul Majid, Umer Younas, Zohaib Saeed, Adnan Ashraf, Rana Rashad Mahmood Khan “Review: Schiff base metal complexes as anti-inflammatory agents ” Journal Of Coordination Chemistry, July 2023 DOI:
28. Muhammad Isa Khan, Syeda Masooma Zaigam, Abdul Majid, Ghulam Nabi, Muhammad Bilal Tahir “Exploring Mg decorated antimonene for promising hydrogen storage material: A DFT outlook ” Materials Science In Semiconductor Processing, July 2023 DOI:
29. Ibrahim Isah Nasidi, Cahit Orek, Abdul Majid, Sayed M. Eldin, Omer Kaygili, and Niyazi Bulut. “Computational Study of Doping in Dopamine with Halogens to Control Optical and Spectroscopic Properties ” ACS Omega, June 2023 DOI:
30. Adil Mubeen , Abdul Majid “First principles investigation of 3d transition metal doped SnO monolayer based diluted magnetic semiconductors ” Journal Of Magnetism And Magnetic Materials, June 2023 DOI:
31. Swera khalid, Abdul Majid, Fazal ul Rehman, Muhammad Isa khan, Saleh S. Alarfaji “Adsorption of 4D and 5D transition metals on antimonene for optoelectronics and spintronics applications ” Journal Of Magnetism And Magnetic Materials, June 2023 DOI:
32. Nadia Parveen, N. U. Rehman, Nisar Hussain, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar “Structural, optical and morphological investigations of silver nanoparticles prepared via microplasma glow discharge ” Optical And Quantum Electronics, April 2023 DOI:
33. Ibrahim Isah Nasidi, Omer Kaygili, Abdul Majid, Niyazi Bulut, Mohammad Alkhedher, and Sayed M. ElDin “Halogen Doping to Control the Band Gap of Ascorbic Acid: A Theoretical Study ” ACS Omega, November 2022 DOI:
34. Abdul Majid Tariq M. Younes, Alia Jabeen, Hira Batool, Mohammad Alkhedher, and Sayed M. ElDin “Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities ” Materials, November 2022 DOI:
35. Alia Jabeen, Mohammad Alkhedher, Abdul Majid, Najam Al Hassan “On downscaling of the tantalum oxides from three to zero dimensions ” Materials Science In Semiconductor Processing, November 2022 DOI:
36. Abdul Majid, Amber Batool, Qurat-ul-Ain Sandhu, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar “A TD-DFT study of optical properties of TiSiO4 clusters ” Optical And Quantum Electronics, November 2022 DOI:
37. Hafiz M. Yasin, W. Ahmed, N. U. Rehman, Abdul Majid, Mohammad Alkhedher, and ElSayed M. Tag El Din “Plasma-Assisted Synthesis of Surfactant-Free and D-Fructose-Coated Gold Nanoparticles for Multiple Applications ” Materials, October 2022 DOI:
38. Abdul Majid, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher and Sayed M. ElDin “DFT Study of Heteronuclear (TMFeO3)x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications ” Energies, October 2022 DOI:
39. Muhammad Isa Khan, Maida Anwar, Abdul Majid, Muhammad Shakil, and Muhammad Rizwan “Computational Studies of Super-B as Anodes for AM (Li, Na, and K) Ion Batteries ” Journal Of The Electrochemical Society, September 2022 DOI:
40. Shahbaz Khan, ElSayed M. Tag-ElDin, Abdul Majid and Mohammad Alkhedher “Self-Lubricating Pulsed Ion Beam-Assisted PTFE Coating of Titanium in Argon Discharge to Tailor Wear Resistance and Friction ” Coatings, September 2022 DOI:
41. Muhammad Isa Khan, Muhammad Hassan, Abdul Majid, Muhammad Shakil, Muhammad Rafique. “DFT perspective of gas sensing properties of Fe-decorated monolayer antimonene ” Applied Surface Science, August 2022 DOI:
42. Adil Mubeen, Abdul Majid, Mohammad Alkhedher, ElSayed M. Tag-ElDin, and Niyazi Bulut “Structural and Electronic Properties of SnO Downscaled to Monolayer ” Materials, August 2022 DOI:
43. Mohammad Alkhedher, Abdul Majid, Niyazi Bulut and Samah Elsayed Elkhatib “Ab Initio Study on Dopant Relaxation Mechanism in Ti and Ce Cationically Substituted in Wurtzite Gallium Nitride ” Materials, May 2022 DOI:
44. Abdul Manan, Shahida Bashir and Abdul Majid “Vertex Cover Optimization Using a Novel Graph Decomposition Approach ” Computers, Materials & Continua, May 2022 DOI:
45. Shahbaz Khan, Mohammad Alkhedher, Rizwan Raza, Muhammad Ashfaq Ahmad, Abdul Majid, and ElSayed M. Tag El Din “Electrochemical Investigation of PANI:PPy/AC and PANI:PEDOT/AC Composites as Electrode Materials in Supercapacitors ” Polymers, May 2022 DOI:
46. Muhammad Isa, Iqra Ashfaq, Abdul Majid, Muhammad Shakil, Tahir Iqbal “A DFT study of silver decorated bismuthene for gas sensing properties and effect of humidity” Materials Science In Semiconductor Processing, March 2022 DOI:
47. Muhammad Isa Khan, Wahid Ullah Khan and Abdul Majid “Doped TiO2 slabs for water splitting: a DFT study” Zeitschrift Der Deutschen Gesellschaft Fur Geowissenschaften, March 2022 DOI:
48. Afrinish Fatima, Abdul Majid, Sajjad Haider, Muhammad Saeed Akhtar, Mohammad Alkhedher “First principles study of layered silicon carbide as anode in lithium ion battery” International Journal Of Quantum Chemistry, February 2022 DOI:
49. Abdul Majid, Saba Kiran, Qurat-Ul-Ain Sandhu, Salahuddin Khan, Shaukat Khan, “The effects of polar solvents on structural, electronic, and optical properties of organic dyes” International Journal Of Quantum Chemistry, January 2022 DOI:
50. Mian Muhammad Azmat, Abdul Majid, Sajjad Haider, Shaukat Khan “First Principles Study of Antiferromagnetic Superexchange Interactions Between TiAl VN Complexes in AlN” Journal Of Superconductivity And Novel Magnetism, January 2022 DOI:
51. Abdul Majid, Hajra Kanwal, Salahuddin Khan, Shaukat Khan “A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer” International Journal Of Quantum Chemistry, January 2022 DOI:
52. Amna Azam, Abdul Majid, Maria Zafar, Muhammad Shafq, Sami Ullah, Mohamed Hussien “A DFT study of electronic, vibrational and optical properties of gold clusters” Optical and Quantum Electronics, January 2022 DOI:
53. Abdul Majid, Afrinish Fatima, Salah Ud-Din Khan, Shaukat Khan “Layered Silicon Carbide: A Novel Anode Material for Lithium Ion Battery” New Journal Of Chemistry, October 2021 DOI:
54. Abdul Majid, Sunbul Zahid, Salah Ud-Din Khan, Ashfaq Ahmad, Shoukat Khan “Photoinjection and carrier recombination kinetics in photoanode based on (TM)FeO3 adsorbed TiO2 quantum dots” Materials Science and Engineering B, August 2021 DOI:
55. Muhammad Isa Khan, Syeda Masooma Zaigam, Abdul Majid, Muhammad Bilal Tahir “ Computational insights of alkali metal (Li / Na / K) atom decorated Buckled Bismuthene for Hydrogen storage. ” International Journal Of Hydrogen Energy, July 2021 DOI:
56. Abdul Majid, Alia Jabeen, Salah Ud-Din Khan, Zeyad Almutairi “On the prospects of layeredness in tantalum pentoxide” Materials Science and Engineering B, July 2021 DOI:
57. Muhammad Isa Khan, Sheeza Aslam, Abdul Majid and Syed Sajid Ali Gillani “Intercalation of Lithium inside Bilayer Buckled Borophene: A First Principles Prospective” Journal Of The Electrochemical Society, July 2021 DOI:
58. Muhammad Isa Khan , Iqra Ashfaq , Abdul Majid , Muhammad Shakil , Noor ul ain “Computational designing of Au-decorated buckled bismuthene and its application as a humidity gas sensor ” Materials Chemistry And Physics, July 2021 DOI:
59. Ala Hamd Hssain, Bayram Gündüz, Abdul Majid, Niyazi Bulut “NTCDA compounds of optoelectronic interest: Theoretical insights and experimental investigation” Chemical Physics Letters, June 2021 DOI:
60. Abdul Majid, Saff-e-Awal Akhtar, Qurat ul-ain, Muhammad Isa Khan, “Iodide Adsorption on Transition-Metal-Doped SiC Monolayers: A Density Functional Theory Based Bonding Analysis” Journal Of Electronic Materials, March 2021 DOI:
61. Muhammad Isa Khan, Salma Gulzar, Abdul Majid, Irum Noor “A Computational Study of Intercalation of Streptozotocin (STZ) into DNA base pairs. ” Journal Of Molecular Modeling, March 2021 DOI:
62. Muhammad Isa Khan, Sana Hamid Aziz, Abdul Majid, Muhammad Rizwan “Computational study of borophene/boron nitride (B/BN) interface as a promising gas sensor for industrial affiliated gasses” Physica E: Low-dimensional Systems and Nanostructures, March 2021 DOI:
63. Muhammad Isa Khan, Iqra Nadeem, Abdul Majid, Muhammad Shakil “Adsorption mechanism of Palbociclib anticancer drug on two different functionalized nanotubes as a drug delivery vehicle: A first principle’s study ” Applied Surface Science, February 2021 DOI:
64. Muhammad Isa Khan, Ghazal Nadeem, Abdul Majid, Muhammad Shakil, “A DFT study of bismuthene as anode material for alkali-metal (Li/Na/ K)-ion batteries ” Materials Science and Engineering B, January 2021 DOI:
65. Abdul Majid, Maryam Sana, Salah Ud-Din Khan, Ashfaq Ahmad “A first-principles study on improvement of photoinjection in organic dyes” International Journal Of Quantum Chemistry, January 2021 DOI:
66. Isa khan Muhammad, Khalid Swera, Majid Abdul “Computational study of 4d transition metals doped bismuthene for spintronics ” Physica E-Low-Dimensional Systems & Nanostructures, October 2020 DOI:
67. Abdul Majid, Amber Batool, Salah Ud-Din Khan, Ashfaq Ahmad “First Principles Study of f-orbital dependent band topology of topological rare earth hexaborides ” International Journal Of Quantum Chemistry, September 2020 DOI:
68. Shahbaz Khan, Abdul Majid, Rizwan Raza “Synthesis of PEDOT: PPy/AC composite as an electrode for supercapacitor” Journal Of Materials Science-Materials In Electronics, July 2020 DOI:
69. Naveed Ashraf , Muhammad Isa khan, , Abdul Majid, Muhammad Rafique, Muhammad Bilal Tahir “A review of the interfacial properties of 2-D materials for energy storage and sensor applications ” Chinese Journal Of Physics, June 2020 DOI:
70. Abdul Majid, Naema Rani, Salah Ud-Din Khan, Zeyad Ammar Almutairi “First principles study of structural, electronic and magnetic properties of transition metals doped SiC monolayers for applications in spintronics ” Journal Of Magnetism And Magnetic Materials, June 2020 DOI:
71. Abdul Majid, Sunbul Zahid, Salah Ud-Din Khan, Shahab Ud-Din Khan “Theoretical Study of (TM)FeO3 (TM=3d Transition Metals) Molecular Clusters ” Journal Of Nanoparticle Research, May 2020 DOI:
72. Abdul Majid, Khuzaima Hussain, Salah Ud-Din Khan and Shahab Ud-Din Khan “First principles study of SiC as the anode in sodium ion batteries ” New Journal Of Chemistry, May 2020 DOI:
73. Abdul Majid, Maryam Sana, Salah Ud-Din Khan, Naeem Ahmad “TD-DFT investigations on structural modification in Carbazole based organic Photosensitizers to improve electron injection in DSSC ” International Journal Of Quantum Chemistry, April 2020 DOI:
74. Abdul Majid, Maryam Munir, Salah Ud-Din Khan, Zeyad Ammar Almutairi “DFTB investigations on Transition Metals Doped TiO2 quantum dots ” Journal Of Electronic Materials, March 2020 DOI:
75. Abdul Majid, Syeda Afrinish Fatima, SalahUd-Din Khan, Zeyad Ammar Almutairi “Assessment of 2H–SiC based intercalation compound for use as anode in lithium ion batteries ” Ceramics International, January 2020 DOI:
76. Muhammad Isa Khan, Abdul Majid, Naveed Ashraf and Irslan Ullah “A DFT study on a borophene/boron nitride interface for its application as an electrode ” Physical Chemistry Chemical Physics, January 2020 DOI:
77. Irslan Ullah, Abdul Majid, Muhammad Isa Khan “Gadolinium-based olivine phosphate for upgradation of cathode material in lithium ion battery” Journal Of Materials Science-Materials In Electronics, November 2019 DOI:
78. Naeem Ahmad, Abdul Majid, Saira Parveen, Wiqar Hussain Shah, Faryal Mughal, Suleman Khan, Imran Murtaza “Structural and Uniaxial Magnetic Anisotropy of Co1-XMgX (X = 0.04–0.12) Nanowires in Alumina Templates” Journal Of Superconductivity And Novel Magnetism, August 2019 DOI:
79. Samia Naeem, Tahir Mehmood, K. M. Wu, Babar Shahzad Khan, Abdul Majid, Khurrum Siraj, Aiman Mukhtar, Adnan Saeed and Saira Riaz “Laser Surface Hardening of Gun Metal Alloys” Materials, August 2019 DOI:
80. Abdul Majid, Irslan Ullah, Khadija Tul Kubra, Salah Ud-Din Khan, Sajjad Haider “First principles study of transition metals doped SiC for application as counter electrode in DSSC ” Surface Science, May 2019 DOI:
81. Muhammad Irfan, Abdul Shakoor, Abdul Majid, Najamal Hassam, and Niaz Ahmed “Structural and Electronic Properties of PPy-DBSA/Zirconium Oxide Composites” Polymer Science Series A, April 2019 DOI:
82. Abdul Majid, Naema Rani, Muhammad Faheem Malik, Naeem Ahmad, Najam-al-Hassan, Fayyaz Hussain, Abdul Shakoor “A review on transition metal doped silicon carbide” Ceramics International, March 2019 DOI:
83. Abdul Majid, Alia Jabeen, Salah Ud-Din Khan, Sajjad Haider “Optical Properties of Titania–Zirconia Clusters: a TD-DFT Study” Journal Of Cluster Science, March 2019 DOI:
84. Abdul Majid, Amber Batool, Salah Ud-Din Khan, Sajjad Haider “First principles Study of vibrational properties of TiSiO4 clusters” International Journal Of Quantum Chemistry, March 2019 DOI:
85. Shahbaz Khan, Abdul Majid, Rizwan Raza “The influence of activated carbon as an additive in anode materials for low temperature solid oxide fuel cells” Ceramics International, March 2019
86. Abdul Majid, Maryam Bibi, Salah-Ud-Din Khan, Sajjad Haider “First Principles Study of Dendritic Carbazole Photosensitizer Dyes Modified with Different Conjugation Structures ” ChemistrySelect, March 2019 DOI:
87. Abdul Majid, Alia Jabeen, Khan, S. U. D., & Haider “First principles investigations of vibrational properties of titania and zirconia clusters” Journal Of Nanoparticle Research, January 2019 DOI:
88. Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana, Muhammad Ismail, R.M. Arif Khalil, M. Atif Sattar, M. Arshad Javid, Abdul Majid, Yongqing Cai “Tailoring magnetic characteristics of phosphorene by the doping of Ce and Ti: A DFT study” Physica E-Low-Dimensional Systems & Nanostructures, November 2018 DOI:
89. Abdul Majid, Salah Ud-Din Khan, Sajjad Haider, J.J. Zhu “Effects of thermal annealing on structural and magnetic properties of Mn ions implanted AlInN/GaN films” Journal Of Magnetism And Magnetic Materials, August 2018 DOI:

Research Projects

Date	Title	Agency/Organization	Amount	Status
2017-07-12	Computational Study of TM-SiC Alloys to Design Efficient Material for Counter Electrodes to be Used in Dye Sensitized Solar Cells	HEC	2323595	Completed

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