Computational discovery of stable phases of graphene and h-BN van der Waals heterostructures composed of group Ⅲ-Ⅴ binary compounds

摘要

We propose stable structures of graphene and hexagonal BN (h-BN) van der Waals (vdW) heterostructures in conjunction with conventional group Ⅲ-Ⅴ binary compounds on the basis of density functional calculations. The calculations demonstrate that the binary compounds in graphene and h-BN superlattices are stabilized by forming the double-layer honeycomb (DLHC) structure, different from its stable structure in the bulk phase. Due to peculiar electronic structures of group Ⅲ-Ⅴ binary compounds in the DLHC structure, various types of electronic properties are obtained depending on the combination of two-dimensional materials (graphene and h-BN) and group Ⅲ-Ⅴ binary compounds. The calculated results suggest that diverse combinations and exotic electronic properties could be tailored in vdW heterostructures including group Ⅲ-Ⅴ compounds.