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

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.