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I am a 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.
IRF at School of Mechanical and Materials Engineering, IIT Mandi, India, 175005
IRF at School of Mechanical and Materials Engineering, IIT Mandi, India, 175005
Address - Thermoelectrics materials laboratory, south campus, IIT Mandi.
Contact:- +91-7375015778
D21034@students.iitmandi.ac.in
Research Highlights:-
Electronic structure using density functional theory (DFT).
Optical and thermoelectric (TE) properties for energy related materials from DFT.
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 cell and TE applications.
Defect calculation for solar cell efficiency calculation.
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
DFT codes:- Abinit, Wien2k, Exciting, Phonopy, Phono3py, BoltzTraP, BoltzTraP2, Yambo, EPW, and USPEX.
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