Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/Ga2SSe heterostructures. Issue 30 (30th June 2022)

• Record Type: Journal Article
• Authors: Do, Hoang-Thinh; Vu, Tuan V.; Lavrentyev, A. A.; Cuong, Nguyen Q.; Cuong, Pham V.; Tong, Hien D.
• Is Part Of: RSC advances. Volume 12:Issue 30(2022)
• Page Start: 19115
• Page End: 19121
• Publication Date: 2022-06-30
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra02748h
• Languages: English
• ISSNs: 2046-2069

Abstract

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 Ga2 SSe using first-principles calculations. 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 Ga2 SSe using first-principles calculations. Owing to the out-of-plane symmetry being broken, the BP/Ga2 SSe vdWHs are divided into two different stacking patterns, which are BP/SGa2 Se and BP/SeGa2 S. Our results demonstrate that these stacking patterns are structurally and mechanically stable. The combination of single-layer BP and Janus Ga2 SSe gives rise to an enhancement in the Young's modulus compared to the constituent monolayers. Furthermore, at the ground state, the BP/Ga2 SSe 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/Ga2 SSe vdWH from the type-I to type-II band alignment, and from semiconductor to metal. Our findings show that the BP/Ga2 SSe vdWH would be appropriate for next-generation multifunctional optoelectronic and photovoltaic devices.