Computer-aided Design of Metal Chalcohalide Semiconductors: From Chemical Composition to Crystal Structure

Published in Chemical Science, 2018

Recommended citation: D W Davies et al. "Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure." Chem. Sci., 9 (2018).

In this study we use compositional screening, along with techniques based on structural analogy and global searches (evolutionary algorithms) to identify new three-component semiconductors with band gaps appropriate for photoelectrochemical water splitting.


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