Stone-Wales defects in graphene-like boron nitride-carbon heterostructures: Formation energies, structural properties, and reactivity

Abstract

The geometries, formation energies, and reactivities of Stone-Wales (SW) defects in a series of graphene-like boron nitride-carbon (GBNC) heterostructures were studied using density functional theory. The data obtained were compared with those on pristine graphene and hexagonal boron nitride (h-BN) sheets. SW defects strongly deform GBNC structures that results in local distortions at defect sites. The energies of defect formation increase on going from narrow to wide models, and they depend on the orientations of the SW defect. Additionally, the local chemical reactivities of pristine as well as SW defected GBNC sheets were probed with carbene (CH2) addition reactions. It was established that pristine GBNC sheets exhibit enhanced reactivity in comparison with graphene and h-BN counterparts. Moreover, independent of the orientations of the SW defect, the reactivity of the bonds inside the SW defects of GBNC heterostructures increased considerably. The SW defects create active sites on the surface of GBNC sheets and can promote their further derivatization.