Issue 10, 2016

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.

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

Article information

Article type
Paper
Submitted
09 Dis 2015
Accepted
12 Feb 2016
First published
15 Feb 2016

Phys. Chem. Chem. Phys., 2016,18, 7381-7388

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

B. You, X. Wang, Z. Zheng and W. Mi, Phys. Chem. Chem. Phys., 2016, 18, 7381 DOI: 10.1039/C5CP07585H

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