Research Projects

The research focuses on developing solid electrolytes (SEs) for the next generation All-solid-state batteries (ASSBs), which are a promising solution for sustainable energy storage. The project aims to develop computational strategies using Density Functional Theory (DFT), Born-Oppenheimer Molecular Dynamics (BOMD), Non-Adiabatic MD, and Machine Learning MD (MLMD) to address the challenges in designing the stable island in the Li-La-Al-Zr-O compositional space as Li-SE. The hypothesis is to develop entropy-enhanced ceramics as a novel chemical space of Garnet-based SEs that can exhibit a superior balance of ambient stability and faster Li-conduction compared to current SEs. The project will focus on developing manufacturing concepts and strategies that lead to Li-La-Al-Zr-O compositional space as Li-SE with high Li+ conductivity, low electronic conductivity, good phase stability, and wide electrochemical stability window. It will also explore the possibility for non-adiabaticity in electrochemical reactions, as the electrode-electrolyte composite system experiences a different electrochemical environment depending on the state-of-charge (SOC). The final goal is to arrive at an oxide-based SE framework with high operational voltage window, fast Li-ion conduction, and electrode/SE compatibility. The knowledge gained through the proposed research will be translated into post-Li chemistry for next-generation battery technology in the long term.