Energetics and electronic structures of corrugated graphene nanoribbons

Abstract

On the basis of the density functional theory with the generalized gradient approximation, we investigated the energetics and electronic structure of graphene nanoribbons (GNRs) with structural corrugation in terms of their edge shape. Although the corrugation gradually increases, the corrugation energy remains constant under small corrugation angles for zigzag GNRs. In contrast, for armchair GNRs, the energy rapidly increases with increasing corrugation angle. The structural corrugation does not affect the local atomic structure of GNRs except that with armchair edges. The electronic structure of GNRs is insensitive to the structural corrugation up to the corrugation angle of 20° for all GNRs.