Two and One-dimensional Honeycomb Structure of Boron Nitride

TL;DR

This study systematically investigates the structural, electronic, and magnetic properties of one- and two-dimensional boron nitride honeycomb structures using first-principles calculations, revealing stability, edge effects, and defect influences.

Contribution

It provides a comprehensive analysis of BN nanoribbons and flakes, highlighting how passivation and defects alter their electronic and magnetic properties, which is novel compared to prior isolated studies.

Findings

2D BN is a wide band gap semiconductor with ionic bonding.

Hydrogen passivation removes edge states and increases band gap in BN nanoribbons.

Bare zigzag BN nanoribbons are metallic but become ferromagnetic semiconductors upon passivation.

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.