First-principles study on the vertical heterostructure of the BSe and AlN monolayers

Abstract

In this investigation, we employed density functional theory simulations to explore the structural, optical, mechanical, and electronic properties of the vertical heterostructure based on AlN and BSe monolayers, named AlN@BSe. Our results suggest that the AlN@BSe is mechanically stable. Compared with the pure BSe and AlN monolayer, its in-plane stiffness is greatly improved. From the absorption coefficient analysis, it is found that the AlN@BSe has a strong infrared light absorption. Furthermore, indirect-direct band gap transition can be found by adjusting interlayer distance (d). In addition, under the biaxial strain and the external electric field (E-field), the band alignment of AlN@BSe undergoes a transition from type-I to type-II, as well as direct to indirect band gap transition. The diverse electronic properties endow the AlN@BSe with high potential for novel nano-electronic applications.