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 journalArticle

22 Citations (Scopus)

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 pages10
JournalChem
Volume1
Issue number4
DOIs
Publication statusPublished - 13 Oct 2016

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Screening
perovskite
Space Flight
Perovskite
Electrons
crystal structure
Electronegativity
Water
Chemical analysis
chemical composition
filter
electron
Energy gap
Crystal structure
Throughput
energy
material
screening
experiment
water

Keywords

  • Materials science
  • Computational chemistry
  • Materials screening
  • Materials design

Cite this

Davies, D. W., Butler, K. T., Jackson, A. J., Morris, A., Frost, J. M., Skelton, J. M., & Walsh, A. (2016). Computational screening of all stoichiometric inorganic materials. Chem, 1(4), 617-627. https://doi.org/10.1016/j.chempr.2016.09.010

Computational screening of all stoichiometric inorganic materials. / Davies, Daniel W.; Butler, Keith T.; Jackson, Adam J.; Morris, Andrew; Frost, Jarvist M.; Skelton, Jonathan M.; Walsh, Aron.

In: Chem, Vol. 1, No. 4, 13.10.2016, p. 617-627.

Research output: Contribution to journalArticle

Davies, DW, Butler, KT, Jackson, AJ, Morris, A, Frost, JM, Skelton, JM & Walsh, A 2016, 'Computational screening of all stoichiometric inorganic materials', Chem, vol. 1, no. 4, pp. 617-627. https://doi.org/10.1016/j.chempr.2016.09.010
Davies DW, Butler KT, Jackson AJ, Morris A, Frost JM, Skelton JM et al. Computational screening of all stoichiometric inorganic materials. Chem. 2016 Oct 13;1(4):617-627. https://doi.org/10.1016/j.chempr.2016.09.010
Davies, Daniel W. ; Butler, Keith T. ; Jackson, Adam J. ; Morris, Andrew ; Frost, Jarvist M. ; Skelton, Jonathan M. ; Walsh, Aron. / Computational screening of all stoichiometric inorganic materials. In: Chem. 2016 ; Vol. 1, No. 4. pp. 617-627.
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