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 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 the band gap increases. Bare zigzag BN nanoribbons are metallic but become a ferromagnetic semiconductor when both their 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 affect also the magnetic state and electronic structure. Harmonic, anharmonic, and plastic regions are deduced in the variation in the total energy of armchair and zigzag nanoribbons as a function of strain. The calculated force constants display a Hookian behavior. In the plastic region the nanoribbon is stretched, whereby the honeycomb structure of hexagons change into different polygons through sequential structural transformations. In order to reveal dimensionality effects these properties are contrasted with those of various 3D BN crystals and 1D BN atomic chain.