Two dimensional InSe/C2N van der Waals heterojunction as enhanced visible-light-responsible photocatalyst for water splitting

Abstract Two-dimensional (2D) indium selenium (InSe) nanosheet and nitrogenated holey structure (C 2 N) have been successfully fabricated and show the potential in photocatalytic applications. Herein, we employ hybrid density function theory to study the structural, optical, and electric properties of InSe/C 2 N van der Waals (vdW) heterostructure. Compared with InSe and C 2 N monolayers, InSe/C 2 N heterojunction with desirable moderate bandgap and type-II band alignment can completely separate the electron-hole pairs. Their optical absorptions are definitely strengthened in the ultraviolet and visible (UV-VIS) light regions. Moreover, InSe/C 2 N heterojunction applied with 3% compressive strain can be adjusted to direct bandgap semiconductor. Thus, the InSe/C 2 N heterojunction is a promising visible-light driven catalyst for efficient water splitting.