Structural, elastic, phononic, optical and electronic properties investigation of two-dimensional XIS (X=Al, Ga, In) for photocatalytic water splitting

Abstract

Two-dimensional (2D) materials have been widely developed due to their attractive properties. Here, by using density functional theory (DFT) calculations, for the first time, we explore potential applications of the novel XIS (X = Al, Ga, In) monolayer 2D materials on photocatalytic water splitting. A series of simulations were carried out to predict and study the structural, elastic, phononic, optical and electronic properties of 2D XIS materials. The results show that GaIS and InIS demonstrate low thermal conductivity. For optical properties, AlIS shows strong light absorption coefficients and refractive index only under ultraviolet (UV) light, while GaIS and InIS show stronger performance under both visible light and UV light with the band edge positions spanned the redox potential of water. The reasonable band positions and bandgaps make them promising photocatalysts for water splitting. This work reveals the potential applications of monolayer 2D XIS in thermal, electronic, and photocatalytic water splitting.