Solid electrolytes play a crucial role in advancing all-solid-state batteries, providing significant advantages over conventional liquid electrolytes. They enhance battery safety by eliminating flammability and leakage risks while enabling higher energy density and longer cycle life. Our research is dedicated to designing high-performance solid electrolyte materials for Li-ion batteries by leveraging crystal structure prediction (CSP) techniques and machine learning potentials (MLP) to optimize stability, ionic conductivity, and manufacturability.

Metal−organic frameworks (MOFs) consist of metal clusters or ions that are joined by organic linkers to form porous network solids with large surface areas, high crystallinity, and, in some cases, redox-active open metal sites. MOFs are promising for gas storage and separation applications, particularly in the area of carbon capture and ammonia and hydrogen storages. Our goal is to understand adsorption properties of MOFs and to design high performance MOFs for gas capture and storage using first-principles density functional theory (DFT) calculations and machine-learning (ML) techniques. We also closely work with several experimental groups.

Chemiresistive gas sensors, also known as chemiresistors, are a type of chemical sensor that detect gases and volatile organic compounds (VOCs) by measuring changes in electrical resistance. Chemiresistive sensors are popular because they are easy to make, customizable, flexible, and have a fast response time.  However, their performance can be significantly compromised in the presence of water. Therefore, we aim to design chemiresistive gas sensor materials with enhanced water stability using DFT calculations.

Halide perovskites have been intensively investigated for photovoltaic applications because of their good optoelectronic (or bandgap) properties and low cost. Meanwhile, various high-pressure experiments have shown that the se materials generally undergo reversible phase transitions between different crystalline phases as well as between crystalline and amorphous phases under external pressure. Considering this, our goal is to understand the origins of their good bandgaps and pressure-induced phases transitions using DFT calculations.