First-principles study of two- and one-dimensional honeycomb structures of boron nitride

This paper presents a systematic study of two- and one-dimensional honeycomb structures of boron nitride (BN) using first-principles plane-wave method. In order to reveal dimensionality effects, a brief study of all allotropic forms of three-dimensional (3D) BN crystals and truly one-dimensional atomic BN chains are also included. Two-dimensional (2D) graphenelike BN is a wide band-gap semiconductor with ionic bonding through significant charge transfer from B to N. Phonon-dispersion curves demonstrate the stability of 2D BN flakes. Quasi-one-dimensional (1D) armchair BN nanoribbons are nonmagnetic semiconductors with edge states. Upon passivation of B and N with hydrogen atoms these edge states disappear and…