Research

Main Research Field

Broad Research Area: Condensed Matter Physics And Materials Science

Our research centers on theoretical condensed matter, computational physics, quantum condensed matter, computational materials science, and renewable energy materials, with particular emphasis on discovery and understanding of complex and correlated organic and inorganic phases and their interfaces; electronic excited states, including quasiparticle and optical excitations; weak (non-covalent) interactions; and low-dimensional transport behavior.

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 chemistry, and computational materials 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.

Our research is often multidisciplinary, focuses on both hard and soft matter, and reflects a breadth consistent with the flexibility of first-principles DFT-based methods. Importantly, we interact closely with experimental research groups to guide and be inspired by state-of-the-art studies of real physical systems, and to validate and further develop our understanding of materials.

Our long-term efforts include the development of electronic structure methods to treat increasingly complex materials and study time-dependent phenomena. We mainly work on (i) Condensed Matter Science and Material Physics, (ii) Method Development , and (iii) Applications in Energy Applications and Nanoscience.

Another currently exciting area is understanding how correlated quantum states transport charge, spin, and heat: aside from fundamental interest, this can lead to new devices for spin-based electronics and quantum sensing. We also use concepts from quantum information theory to analyze problems in condensed matter physics. Theoretical work on these problems benefits from an increasing quantity and quality of experimental data, and students in the group are encouraged to interact with experimental efforts at IIT Indore and elsewhere.

CURRENT RESEARCH INTERESTS

Ø 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.

Ø Nanoscience and Computational Material Chemistry, Graphene, Semiconductor Nano-structures, Materials for Renewable Energy Applications, Li-ion and Na-ion Batteries, Novel Batteries Technology, Two Dimensional Material Chemistry, Solar Energy Conversion, Solar Cells, Molecular and Nano-scale Magnetic Materials, Molecular Modeling, Multi-Scale Modeling, Energy and Charge Transfer in Prediction of Novel Properties in Nano-clusters, Nanotubes and Nano-sheets of Carbon Based Materials.

Ø 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.

Ø Transition Metal Dichalcogenides (TMDs), H2 and O2 Evolution Reactions (HER and OER), O2 and CO2 Reduction Reactions and New Catalysts for HER, OER and ORR, Theoretical and Computational Chemistry and Application in Reaction Mechanism Study, Photo-Catalysis, Catalyst development and new material synthesis.

Ø Gas Storage, Capture and Separation in Metal-Organic Frameworks (MOFs) and Covalent Organic Frameworks (COFs), Application of MOFs, COFs and Zeolite materials, Water Purification, Polymerization reactions in the PCPs or MOFs using Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) Simulations and Quantum Mechanics, Drug Delivery in Nano-porous MOF/COF Materials and Bio-compatibility of Nano-porous Materials such as MOFs , COFs etc.