Research in the CMD group involves (1) first-principles computational and experimental study of semiconductors and clean-energy materials, focusing on their electronic properties, optical properties, defects, and long-term stability; and (2) development of new computational methods. Several examples of actively-pursuing projects are listed below.

 Electrochemical reaction mechanisms in rechargeable batteries

 Decomposition mechanisms for hybrid-perovskite solar cells

 Universal method of tunning the defects and doping types for wide bandgap semiconductors

Development of highly accurate and fast transition state prediction method

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