Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

Abstract

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.