Electronic structures and strain responses of group VA/VA two-dimensional van der waals heterostructures

Abstract

Constructing van der Waals heterostructures is deemed to be a novel scheme to circumvent the shortcomings of their components and bear potentials for applications in electronic devices. In this paper, we systematically investigate the structures, electronic properties, and band alignments of group VA/VA two-dimensional van der Waals heterostructures with the first-principles calculations. The investigated heterostructures possess typical type-II band alignment, in which the photoexcited electrons and holes can be effectively separated and their recombination can hence be suppressed, implying that the VA/VA two-dimensional heterostructures are good candidates for applications in optoelectronics. Meanwhile, an inherent electric field is observed at the interface of VA/VA two-dimensional van der Waals heterostructures. Interestingly, the band gaps of the heterostructures exhibits a strong strain-dependence. These results provide a promising route for designing new group VA/VA based van der Waals heterostructures and exploring their potential applications in flexible electronics and optoelectronic devices.