Research

About the research works at Theoretical Condensed Matter Physics and Advanced Computational Materials Science Research Laboratory

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Broad Research Area

     Our research centers on theoretical condensed matter physics, computational materials science and renewable energy materials. For much of our work, we draw upon contemporary “first-principles” density functional theory (DFT)-based approaches. First-principles approaches are theoretical methods at the nexus of condensed matter physics, quantum mechanics, and computational materials science with the ability to predict measurable properties of materials with good accuracy without adjustable empirical parameters, i.e. through approximate solutions of the quantum mechanics of a system of interacting electrons in a field of nuclei.

Current Research Interest

  • Theoretical Condensed Matter Physics, Computational Material Science, Material Design, carbon nanotubes, graphene, large molecules like C60, nanocrystals or quantum dots, clusters, onions, cones, horns, nanowires, etc., Quantum materials. Electronic Structure Theory, Semi-conductor Physics, Magnetism, Physics of Novel Solar Cells, Renewable Energy Technology, Perovskite.     

  • Electronic Structure of Point Defects, Surfaces, and Interfaces in Compound Semiconductors and their Impact on the Electrical and Magnetic Properties using First-Principles Calculations. Nanomaterial Science and Engineering, Defects in Materials, Single Wall and Multi Wall Carbon Nanotubes (CNT), Multi-layers Graphene and 2D Materials Engineering.

  • Transition Metal Dichalcogenides (TMDs), Novel Perovskite, Topological Insulators, H2 and O2 Evolution Reactions (HER and OER), O2 and CO2 Reduction Reactions and New Catalysts for HER, OER and ORR, Photo-Catalysis and Catalyst development.