Intriguing electronic, optical and mechanical properties of the vertical and lateral heterostructures on the boron phosphide and GaN monolayers

Abstract

Using the first-principles method, the structural, electronic, optical and mechanical properties of the vertical and lateral heterostructures based on the boron phosphide (BP) and GaN monolayers, named V-GaN@BP and L-GaN@BP, are investigated systematically. Our results revealed that the band structure of the V-GaN@BP is more sensitive than that of the L-GaN@BP to the strain and the external electric field (Efield). For the VD-GaN@BP, with the Efield and strain, the band structure not only undergoes a fascinating direct–indirect and semiconductor–metal transition, but also experiences a transition from type-I to type-II. However, the LNB-GaN@BP maintains a type-II semiconductor with an indirect band gap, though the band gaps can be strongly modulated by applied strain and the Efield. Moreover, the heterostructures are found to be mechanically stable presenting superior optical properties in the visible and UV light range. Consequently, we expect the GaN@BP heterostructures are novel architectures for the future development of efficient optoelectronic devices, due to the selective control of their bandgaps, the excellent optical and mechanical properties.