Research
About the research works at Theoretical Condensed Matter Physics and Advanced Computational Materials Science Research Laboratory
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
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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, Perovskite.
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Hydrogen and Fuel Cell, Alkali-ion Battery and Energy Storage, Renewable Energy Technology, CO2 and CO Capture and H2 storage.
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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.
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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.
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Development of Covalent Organic Frameworks (COFs) and Metal-Organic Frameworks (MOFs) for Hydrogen storage, Hydrogen Evolution Reaction (HER), Oxygen Evolution Reaction (OER), CO2 Reduction, CO2 Capture etc.