title: Computational Screening of All Stoichiometric Inorganic Materials.
abstract: Forming a four-component compound from the first 103 elements of the periodic table results in more than 1012combinations. 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 1010combinations. 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.
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Daniel W
authors: DW
authors: Davies
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Keith T
authors: KT
authors: Butler
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Adam J
authors: AJ
authors: Jackson
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Andrew
authors: A
authors: Morris
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Jarvist M
authors: JM
authors: Frost
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK.
authors: Jonathan M
authors: JM
authors: Skelton
authors: Department of Chemistry, Centre for Sustainable Chemical Technologies, University of Bath, Claverton Down, Bath BA2 7AY, UK; Department of Materials Science and Engineering, Global E Institute, Yonsei University, Seoul 120-749, Korea; Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK.
authors: Aron
authors: A
authors: Walsh
keywords: SDG7: Affordable and clean energy; computational chemistry; functional materials; high-throughput screening; materials design; perovskites; solar energy; structure prediction; water splitting