The Influence of Out-of-Plane Deformation on the Band Gap of Graphene Nanoribbons

We performed ab initio calculations to study the effect of out-of-plane deformation on the electronic structures of graphene nanoribbons. We find that the band gap of severely curved GNR is significantly modified and a semiconductor−metal transition can be observed under the radial deformation. The band gap changes mainly arise from the hybridization of σ and π orbitals and the modification of orbital interactions. It is possible that good geometry control can result in semiconductor−metal transition in deformed graphene nanoribbons.