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.
