Defective graphene domains in boron nitride sheets

Abstract

Novel two-dimensional materials have emerged as hybrid structures that combine graphene and hexagonal boron nitride (h-BN) domains. During their growth process, structural defects such as vacancies and change of atoms connectivity are unavoidable. In the present study, we use first-principle calculations to investigate the electronic structure of graphene domains endowed with a single carbon atom vacancy or Stone-Wales defects in h-BN sheets. The results show that both kinds of defects yield localized states within the bandgap. Alongside this change in the bandgap configuration, it occurs a splitting of the spin channels in such a way that electrons with up and down spins populate different energy levels above and below the Fermi level, respectively. Such a spin arrangement is associated to lattice magnetization. Stone-Wales defects solely point to the appearance of new intragap levels. These results demonstrated that vacancies could significantly affect the electronic properties of hybrid graphene/h-BN sheets. Graphical Abstract A Boron-Nitride sheet doped with a vacancy endowed Carbon domain.