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Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures

Authors: 

Hoang-Thinh Do, Tuan V. Vu, A. A. Lavrentyev, Nguyen Q. Cuong, Pham V. Cuong, Hien D. Tong

Source title: 
RSC Advances, 12(30): 19115-19121, 2022 (ISI)
Academic year of acceptance: 
2021-2022
Abstract: 

In this work, we systematically examine the electronic features and contact types of van der Waals heterostructures (vdWHs) combining single-layer boron phosphide (BP) and Janus Ga2SSe using first-principles calculations. Owing to the out-of-plane symmetry being broken, the BP/Ga2SSe vdWHs are divided into two different stacking patterns, which are BP/SGa2Se and BP/SeGa2S. Our results demonstrate that these stacking patterns are structurally and mechanically stable. The combination of single-layer BP and Janus Ga2SSe gives rise to an enhancement in the Young’s modulus compared to the constituent monolayers. Furthermore, at the ground state, the BP/Ga2SSe vdWHs possess a type-I (straddling) band alignment, which is desired for next-generation optoelectronic applications. The interlayer separation and electric field are effectively used to tune the electronic features of the BP/Ga2SSe vdWH from the type-I to type-II band alignment, and from semiconductor to metal. Our findings show that the BP/Ga2SSe vdWH would be appropriate for next-generation multifunctional optoelectronic and photovoltaic devices.

Graphical abstract: Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures