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

作者：You, Baiqing; Wang, Xiaocha^*; Zheng, Zhida; Mi, Wenbo^*

来源：Physical Chemistry Chemical Physics, 2016, 18(10): 7381-7388.

DOI：10.1039/c5cp07585h

• ELECTRONIC-PROPERTIES
• MOS2
• PHOSPHORUS
• TRANSPORT
• GRAPHENE

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.

• 出版日期2016-3-14
• 单位天津理工大学; 天津大学