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 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 cry

SUBMITTER: Davies DW 

PROVIDER: S-EPMC5074417 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature