I am an Institute Research Fellow (IRF) in theoretical condensed matter and materials physics, specializing in methods based on density functional theory (DFT) and many-body excited-state theory to predict material properties. I specifically study charge and heat energy transport in semiconducting materials relevant to clean energy technologies, such as photovoltaic solar cells and thermoelectric applications. To investigate these systems, I employ first-principles ab initio calculations, defect calculations, and many-body perturbation calculations.

Address - Thermoelectrics materials laboratory, south campus, IIT Mandi.

Contact:- +91-7375015778

Research Highlights:-

Electronic structure using density functional theory (DFT).
Optical and thermoelectric (TE) properties for energy related materials from DFT and beyond.
Phonon related calculations using density functional perturbation theory (DFPT) and supercell methods.
Beyond DFT methods like GW, TB-mBJ and random phase approximation (RPA) for optical properties.
Electron-phonon coupling study for both solar cells and TE applications.
Defect calculation for solar cell efficiency estimation.
Many body theory and optical excitation effects (electron-hole interaction) using GW plus Bethe-Salpeter equation (GW+BSE) approach.

Materials :- Heusler alloys, Silicides, Perovskite materials
Ab initio codes:- Abinit, Wien2k, Exciting, Phonopy, Phono3py, BoltzTraP, BoltzTraP2, Yambo, EPW, and USPEX.

Keywords

First-principles ab initio calculations, Density-functional theory (DFT), Density-functional perturbation theory (DFPT), Many-body perturbation theory (MBPT), GW approximation, Optical properties, Exciton, Bethe-Salpeter equation (BSE), Electron-phonon coupling, Charge mobility, Thermal conductivity, and Nano-structuring.

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