High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis

Abstract

We performed a high-throughput screening of 29 160 perovskite oxynitrides and oxides in order to discover novel photocatalysts for water splitting by visible light. Efficient high-throughput simulations with density functional theory were performed on the K computer, which is a massively parallel multi-core supercomputer in Japan. By applying the screening procedure to the entire set of compounds in the database, 42 potential perovskite-photocatalyst candidates for visible-light water splitting were discovered, including 34 newly proposed perovskites. Of the 42 potential candidates, six perovskites, viz., NaWO2N, KWO2N, MgWON2, CaVO2N, CaAl1/3W2/3O2N, and CaV2/3Fe1/3O3, are desirable in terms of cost.