Our research focuses on materials theory and simulations to solve fundamental and technologically-important problems, especially those related with electronics, optoelectronics, energy conversion and energy storage (e. g. transistors, solar cells, batteries/ supercapacitors, catalysis for electricity/light-chemicals conversion).

We are particularly interested in emerging materials (e.g. 2D materials, topological materials etc). We are passionate about their exotic fundamental properties, and also strive for solving the practical challenges that limit their developments.

We use a variety of simulation techniques, including quantum-mechanical methods (e.g. DFT), and classic force-field methods (e.g. ReaxFF)

We work closely with experimentalists on a wide range of topics, which span from materials syntheses, to structures, properties, and to applications.