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Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

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Abstract

The standard paradigm in computational materials science is INPUT: STRUCTURE; OUTPUT: PROPERTIES, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace. We report a high-throughput screening procedure that uses compositional descriptors to search for new photoactive semiconducting compounds. We show how feeding high-ranking element combinations to structure prediction algorithms can constitute a pragmatic computer-aided materials design approach. Techniques based on structural analogy (data mining of known lattice types) and global searches (direct optimisation using evolutionary algorithms) are combined for translating between chemical composition and crystal structure. The properties of four novel chalcohalides (Sn5S4Cl2, Sn4SF6, Cd5S4Cl2 and Cd4SF6) are predicted, of which two are calculated to have bandgaps in the visible range of the electromagnetic spectrum.

Graphical abstract: Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

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Publication details

The article was received on 09 Sep 2017, accepted on 04 Dec 2017 and first published on 04 Dec 2017


Article type: Edge Article
DOI: 10.1039/C7SC03961A
Citation: Chem. Sci., 2018, Advance Article
  • Open access: Creative Commons BY license
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    Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

    Daniel W. Davies, K. T. Butler, J. M. Skelton, C. Xie, A. R. Oganov and A. Walsh, Chem. Sci., 2018, Advance Article , DOI: 10.1039/C7SC03961A

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