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

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.