The electronic structure of black phosphorene (BP)/monolayer 1H-XT2 (X = Mo, W; T = S, Se, Te) two dimensional (2D) van der Waals heterostructures have been calculated by the first-principles method. It is found that the electronic band structures of both BP and XT2 are preserved in the combined van der Waals heterostructures. The WSe2/BP van der Waals heterostructure demonstrates a type-I band alignment, but the MoS2/BP, MoSe2/BP, MoTe2/BP, WS2/BP and WTe2/BP van der Waals heterostructures demonstrate a type-II band alignment. In particular, the n-type XT2/p-type BP van der Waals heterostructures can be applied in p-n diode and logical devices. Strong spin splitting appears in all of the heterostructures when considering the spin orbital coupling. Our results play a significant role in the prediction of novel 2D van der Waals heterostructures that have potential applications in spin-filter devices, spin field effect transistors, optoelectronic devices, etc.

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials. Herewith, we focus on the effects of spin-orbital coupling (SOC) and vdW forces. It is found that all 2D vdW heterostructures can preserve the electronic structure of the isolated 2D materials in the heterostructures. The 2D vdW h-BN/G and h-BN/BP heterostructures show the n-type Schottky barriers. The MoS2/G heterostructures show the p-type doping and a strong spin splitting due to SOC, which are the important features that provide a promising future for the application in electronics, optoelectronics and spin-filter devices.

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