First-principles electronic structure calculations play an important role in the study and design of advanced functional materials. In this talk, I will show that, by using first-principles calculations and emerging high-throughput data-mining approach, we are able to better understand and even design novel semiconductor materials for energy conversion. Several research examples including semiconductor photocatalysts for water-splitting, two-dimensional transition-metal sulfides for hydrodesulfurization, and hybrid organic-inorganic perovskite materials for photovoltaic and light emitting applications will be discussed.<br/>

First-principles materials design for energy conversion

2019 Fall National Meeting

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