First-principles study of band alignment and electronic structure of Arsenene/SnS2 heterostructures

Abstract

Currently, Stacking two or more 2D materials into a vertical heterostructures is currently a methods to obtain excellent electronic properties. In this work, the energy band alignment of Arsenene/SnS 2 heterostructures, electronic structure including strain and electric field effects are investigated in detail. The results show that the intrinsic band gap of the Arsenene/SnS 2 heterostructure is much smaller than Arsenene monolayer. The bilayer heterostructure is type II band alignment, which can effectively promote separation of the photo-generated electron-hole pairs. Its absorption range covers from visible light to ultraviolet light, and the light absorption intensity is up to 10 5 orders of magnitude. Meanwhile, the vertical strain and electric field between the layers can tune the band gap of the heterostructures, in which the electric field can realize the transition from semiconductor to metal. The results show that heterostructures has great potential for application in coming field of optoelectronic devices and the photovoltaic . • Electronic structure for Arsenene/SnS 2 heterostructure are studied systematically. • Heterostructure possesses a type-II band alignment and a narrow indirect band gap (0.20 eV). • Light absorption intensity of heterostructure is up to 10 5 orders of magnitude. • Electronic structure of heterostructure is flexibly controllable by vertical strain and electric field.