Prediction of electronic structures and transport properties of SnS2/BN heterostructures by the density functional theory

Abstract

Based on the density functional theory and nonequilibrium Green’s function, we have calculated the electronic structures and transport properties of two dimensional (2D) SnS2/BN van der Waals (vdW) heterostructures. The electron-hole pairs are spatially separated in SnS2/BN heterostructure, and located at BN and SnS2 layers, respectively. The electronic structure of SnS2/BN heterostructure are adjusted effectively by the external electric field. Compared with the SnS2/BN heterostructure, the SnS2/Cx(BN)1-x system has good properties of electronic transport. Additionally, for the mixed-dimensional heterosystem of BN/SnS2, the BNNT (5,5)/SnS2 and BNNT(5,0)/SnS2 present the characteristics of indirect and direct band structures, respectively. Thus, our calculations show that the SnS2/BN heterostructures possess the tunable electronic structures and transport properties.