First-principle investigation of the electronic structure and optical properties of graphene/boron nitride lateral heterostructures

Abstract: We carry out a comprehensive theoretical investigation of the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into three families depending on the width of the graphene part. Here, we demonstrate that such classification still holds for other electronic states close to the gap but also that their trends are substantially different from those known for the gapwidth. Thanks to this, we also disclose family-specific features in the screening properties and optical absorption spectra (peak energy and intensity) that cannot be understood without taking into account the evolution of both gap and near-gap states. In addition, these crucial heterostructure’s properties, together with charge redistribution at the edges, gap hierarchy inversion, and specific optical selection rules, are discussed in view of those of its isolated building blocks, i.e. the isolated nanoribbons.