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

Abstract

This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding. Phonon dispersion curves demonstrate the stability of 2D BN flakes. Quasi 1D armchair BN nanoribbon are nonmagnetic semiconductors with edge states. Upon passivation of B and N with hydrogen atoms these edge states disappear and band gap increases. Bare zigzag BN nanoribbons are metallic, but become a ferromagnetic semiconductor when their both edges are passivated with hydrogen. However, their magnetic ground state, electronic band structure and band gap are found to be strongly dependent on whether B- or N-edge of the ribbon is saturated with hydrogen. Vacancy defects in armchair and zigzag nanoribbons affects also magnetic state and electronic structure. In order to reveal dimensionality effects these properties are contrasted with those of various 3D BN crystals and 1D BN atomic chain.