Structures and electronic properties of vacancies at the interface of hybrid graphene/hexagonal boron nitride sheet

Abstract

As a novel two-dimensional material, hybrid graphene/h-BN has attracted a great deal of attention. Recently, vacancies were observed as main defects at the interface of such hybrids. In this work, the structural, electronic and magnetic properties of vacancies at the interface of hybrid graphene/h-BN sheet were studied using density functional theory. Calculated results showed that existence of vacancies at the interface of such hybrids slightly reduce the stability of the systems. The cohesive energy of the hybrid graphene/h-BN with a zigzag edge was comparable to that of the hybrid graphene/h-BN with an armchair edge. Graphene/h-BN hybrid systems with vacancies at a zigzag interface exhibit obvious metal properties. Some of the graphene/h-BN systems with vacancies at an armchair interface changes from an insulator to a metal property due to the effect of vacancies. These findings will contribute to the understanding of characteristics of the interface growth for the graphene-based composite material.