31 - Atomically scale design of van der Waals heterostructures as photocatalysts

Abstract

The atomically scale calculation methods based on density functional theory sheds the light on novel materials in particular applications, for instance, the visible light photocatalysis water-splitting hydrogen production. This chapter introduces the theoretical basics on the design of 2D photocatalysts based on van der Waals (vdW) heterostructures. There are three basic design principle of vdW heterostructures in electronic structure: the band-edge alignments of both the 2D materials must be meet the water-splitting band-edge alignment requirements, the conduction band minimum and valence band maximum should exist in different parts to form a type-II vdW heterostructure, and the fundamental bandgap should be around 2.0eV. Some practical vdW heterostructure photocatalysts are proposed for instances as well. We provide a general glimpse of 2D vdW heterostructures as visible light photocatalysts designing from the theoretical way.