Field of Specialization

• Theory and simulations for molecular semiconductor Physics.

• Electronic structure calculations using conventional Ab initio and density functional theory (DFT) based methods.

• Molecular dynamics (MD) and Monte Carlo (MC) simulations for electric field coupled dynamic disordered charge transport in organic (including bio)molecules and its applications for organic semiconductors.

• Quantum chemical studies on optical properties in molecular systems.

Current Research Interests

• Modeling the charge carrier mobilities in two and quasi-two dimensional semiconducting materials. Computing the electron-phonon coupling by using density functional perturbation theory and maximally localized Wannier functions to study the scattering effect on carrier transport calculations with the aid of Quantum ESPRESSO and EPW methods.

• Decoupling Mechanism of Charge-Heat Currents for Thermoelectricity in Nanosystems.

• Charge transport properties of π-stacked/conjugated organic molecules (including polymers) through the electronic structure calculations based on ab initio and density functional theory (DFT) methods.

• Effect of structural fluctuation on charge transfer kinetics in π-stacked organic and in self-aggregated bio-system through molecular dynamics and Monte Carlo simulations.

• Developing Einstein's diffusion-mobility relation for universal quantum materials (via many-body physics), and modelling the resonance coupled Marcus Theory for molecular semiconductors.

Computational Skills

Scientific packages

• GAUSSIAN-16

• Q-Chem

• Amsterdam Density Functional (ADF) program

• Quantum ESPRESSO

• EPW method

• WIEN2K

• Material studio

Simulation knowledge

• Molecular Dynamics (TINKER molecular modelling package)

• Monte-Carlo Simulations (Diffusion model, Energy-dispersion method)