Graphene-like BN allotropes: Structural and electronic properties from DFTB calculations

Using the density-functional-based tight-binding (DFTB) method a systematic study of comparative stability, structural and electronic properties for six various monolayered allotropes of graphene-like BN (so-called white graphene), which are composed of alternant B-N bonds and include the atoms of different hybridization types (sp2, sp2 + sp1, and sp2 + sp3) was performed. All these allotropes are found to be less stable, than white BN graphene, though, preserving their integrity during molecular-dynamics simulations. Independing on the hybridization type the BN structures considered here are semiconducting with smaller band gaps, than white BN graphene.