Computer-aided design of metal chalcohalide semiconductors

from chemical composition to crystal structure

Daniel Davies, Keith Butler, Jonathan Skelton, Congwie Xie, Artem Oganov, Aron Walsh

Research output: Contribution to journalArticle

9 Citations (Scopus)
21 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)1022 - 1030
Number of pages9
JournalChemical Science
Volume9
Issue number4
Early online date4 Dec 2017
DOIs
Publication statusPublished - 28 Jan 2018

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Computer aided design
Crystal structure
Metals
Semiconductor materials
Materials science
Chemical analysis
Evolutionary algorithms
Data mining
Screening
Energy gap
Throughput

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Computer-aided design of metal chalcohalide semiconductors : from chemical composition to crystal structure. / Davies, Daniel; Butler, Keith; Skelton, Jonathan; Xie, Congwie; Oganov, Artem; Walsh, Aron.

In: Chemical Science, Vol. 9, No. 4, 28.01.2018, p. 1022 - 1030.

Research output: Contribution to journalArticle

Davies, D, Butler, K, Skelton, J, Xie, C, Oganov, A & Walsh, A 2018, 'Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure', Chemical Science, vol. 9, no. 4, pp. 1022 - 1030. https://doi.org/10.1039/C7SC03961A
Davies, Daniel ; Butler, Keith ; Skelton, Jonathan ; Xie, Congwie ; Oganov, Artem ; Walsh, Aron. / Computer-aided design of metal chalcohalide semiconductors : from chemical composition to crystal structure. In: Chemical Science. 2018 ; Vol. 9, No. 4. pp. 1022 - 1030.
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