Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning

Daniel W. Davies, Keith T. Butler, Aron Walsh

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


We present a low-cost, virtual high-throughput materials design workflow and use it to identify earth-abundant materials for solar energy applications from the quaternary oxide chemical space. A statistical model that predicts bandgap from chemical composition is built using supervised machine learning. The trained model forms the first in a hierarchy of screening steps. An ionic substitution algorithm is used to assign crystal structures, and an oxidation state probability model is used to discard unlikely chemistries. We demonstrate the utility of this process for screening over 1 million oxide compositions. We find that, despite the difficulties inherent to identifying stable multicomponent inorganic materials, several compounds produced by our workflow are calculated to be thermodynamically stable or metastable and have desirable optoelectronic properties according to first-principles calculations. The predicted oxides are Li2MnSiO5, MnAg(SeO3)2, and two polymorphs of MnCdGe2O6, all four of which are found to have direct electronic bandgaps in the visible range of the solar spectrum.

Original languageEnglish
Pages (from-to)7221-7230
Number of pages10
JournalChemistry of Materials
Issue number18
Publication statusPublished - 2019 Sep 24

Bibliographical note

Funding Information:
Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service ( ) for all DFT calculations. D.W.D. is supported by the EPSRC via the Doctoral Prize Fellowship, and A.W. is supported by a Royal Society University Research Fellowship. This research was also supported by the Creative Materials Discovery Program through the National Research Foundation of Korea (NRF) funded by Ministry of Science and ICT (2018M3D1A1058536).

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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