Research
Solid State Ionics
Designing framework for Super-ionic Conduction of alkali metals, as a principal component for All-Solid-State-Battery
The primary goal of my research endeavors is to target critical materials problems in the field of battery energy storage. Specifically, Lithium superionic conductors (LSCs) are of significant importance as solid electrolytes for next-generation all-solid-state ion batteries (ASSBs). We have utilized an advanced automated computation using first principles DFT and molecular dynamic simulation coupled with Machine Learning Molecular Dynamics approaches to design new materials with enhancement in multiple properties for battery applications, including (i) principles to design anionic framework to achieve faster Na-conduction; (ii) Entropy-enhanced glass- ceramics as a novel space of LSCs; (iii) Motif-based designing of Li/Na SEs that can potentially achieve a superior balance of stability, conductivity and compatibility with electrode compared to current SEs.
For further details:
E. Wu et al., Nat. Commun., 12, 1256 (2021)
S. Patel et al., Chem. Mater., 33, 4, 1435–1443 (2021)
A. Van der Ven et al., Chem. Rev., 120, 14, 6977–7019 (2020)
S. Banerjee et al., Chem. Mater., 31 (18), 7265-7276 (2019)
Electrode for Rechargeable alkali-ion batteries
Designing insertion-type anode for Li and post-Li electrochemical cell
We have leveraged various computational techniques, such as first principles DFT and molecular dynamic simulation. Understanding the nature of bonding and intercalation chemistry to design electrode materials for Li/Na/Mg-ion batteries.
For further details:
S. Banerjee et al., J. Mater. Chem. A., 2, 3856 (2014)
S. Banerjee et al., J. Mater. Chem. A., 4, 15, 5517 (2016)
S. Banerjee et al., Chem. Commun., 52, 8381-8384 (2016)
Excited state dynamics of Electron/hole: Non-adiabaticity
Developing Non-adiabatic Molecular Dynamics (NAMD) Methods to Study the Excited State Carrier Dynamics
We are interested in understanding the excited (hot) carrier dynamics in hybrid perovskites using a newly developed Non-Adiabatic Molecular Dynamics method. In this approach, the nuclear trajectory is based on Born–Oppenheimer ground state molecular dynamics, followed by the evolution of carrier wave function, including the detailed balance and decoherence effects.
For further details:
S. Banerjee et al., J. Chem. Phys., 152 (9), 091102 (2020)
Electronic Structure and electron-hole transport
Transport and Trapping of Charge Carriers in Semiconductors
We have focused on the electron/hole transport behavior in layered semiconductors relevant to their application in transport devices using Boltzmann transport theory coupled with Density functional theory.
For further details:
S. Banerjee et al., Phys. Chem. Chem. Phys, 19 (32), 21282-21286 (2017)
S. Banerjee et al., Phys Chem. Chem. Phys., 18 (24), 16345-16352 (2016)
S. Banerjee et al., Nanoscale, 6 (22), 13430-13434 (2014)