Chemical Physics Letters, Vol.509, No.4-6, 143-147, 2011
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 (sp(2), sp(2) + sp(1), and sp(2) + sp(3)) 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 semi-conducting with smaller band gaps, than white BN graphene. (C) 2011 Elsevier B.V. All rights reserved.