Computational screening of all stoichiometric inorganic materials
File(s)
Published version
Author(s)
Type
Journal Article
Abstract
Forming a four-component compound from the first 103 elements of the periodic table results in more than 10(12) 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 10(10) 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.
Date Issued
2016-10-13
Date Acceptance
2016-09-21
Citation
Chem, 2016, 1 (4), pp.617-627
Publisher
Elsevier
Start Page
617
End Page
627
Journal / Book Title
Chem
Volume
1
Issue
4
Copyright Statement
© 2016 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
http://www.ncbi.nlm.nih.gov/pubmed/27790643
PII: S2451-9294(16)30155-3
Subjects
SDG7: Affordable and clean energy
computational chemistry
functional materials
high-throughput screening
materials design
perovskites
solar energy
structure prediction
water splitting
Publication Status
Published
Coverage Spatial
United States