Computational Screening of All Stoichiometric Inorganic Materials

Daniel W. Davies, Keith T. Butler, Adam J. Jackson, Andrew Morris, Jarvist M. Frost, Jonathan M. Skelton, Aron Walsh

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Forming a four-component compound from the first 103 elements of the periodic table results in more than 1012 combinations. Such a materials space is intractable to high-throughput experiment or first-principle computation. We introduce a framework to address this problem and quantify how many materials can exist. We apply principles of valency and electronegativity to filter chemically implausible compositions, which reduces the inorganic quaternary space to 1010 combinations. We demonstrate that estimates of band gaps and absolute electron energies can be made simply on the basis of the chemical composition and apply this to the search for new semiconducting materials to support the photoelectrochemical splitting of water. We show the applicability to predicting crystal structure by analogy with known compounds, including exploration of the phase space for ternary combinations that form a perovskite lattice. Computer screening reproduces known perovskite materials and predicts the feasibility of thousands more. Given the simplicity of the approach, large-scale searches can be performed on a single workstation.

    Original languageEnglish
    Pages (from-to)617-627
    Number of pages11
    JournalChem
    Volume1
    Issue number4
    DOIs
    Publication statusPublished - 13 Oct 2016

    Keywords

    • computational chemistry
    • functional materials
    • high-throughput screening
    • materials design
    • perovskites
    • solar energy
    • structure prediction
    • water splitting

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