Line defects at the heterojunction of hybrid boron nitride–graphene nanoribbons

Abstract

Using ab initio molecular dynamics (AIMD) simulations, we have explored the structural reconstruction of a special kind of line defect, which is constructed from tetragonal rings and is implanted at the heterojunction of hybrid boron nitride–graphene (BN–C) nanoribbons. It appears that nanoribbons get reconstructed in various ways to form different kinds of line defect depending upon the nature of the atoms at the heterojunction. Along with 5–8–5, we also report two new kinds of line defects, 8–8–8 and 7–4–7, at the heterojunction. The electronic and magnetic properties of the reconstructed nanoribbons are calculated using density functional theory (DFT). These nanoribbons show a wide range of electronic structures ranging from semiconducting to spin polarized metallic behaviour.