Two-dimensional Materials AlSI, AlSeBr, AlSeI, ScSI, ScSeBr, ScSeCl, ScSeI and InSI for Photocatalytic Water Splitting under Visible Light

Abstract

This article aims to investigate possible 2D photocatalysts for water splitting and to provide a comprehensive overview of some selected candidate materials from the Computational 2D Materials Database (C2DB). In this article, several 2D materials that have not yet been synthesized or investigated are reviewed. The structure, electronic and optical properties were investigated for many materials, taking into account some criteria for the selection of candidates, such as ABC materials from groups 6 and 7, a band gap of 1.6 to 2.8 eV by HSE calculation, and that these monolayers should be non-magnetic. In this article, it was found that AlSI, AlSeBr, AlSeI, ScSI, ScSeBr, ScSeCl, ScSeI, and InSI (the space groups of these materials are Pmmn (No. 59)) can be used for photocatalytic water splitting. These materials were dynamically stable and possessed excellent visible light absorption. The calculated band gaps were between 2.2 and 2.8 eV and their edge positions of CBM and VBM perfectly matched the oxidation and reduction potentials of water.