Designing coved graphene nanoribbons with charge carrier mobility approaching that of graphene

Graphene nanoribbons (GNRs) are fundamental building blocks for carbon-based nanoelectronic devices. We focus here on coved-shape GNRs that contain protruding phenyl rings along both edges. Based on density functional theory calculations coupled to deformation potential theory, we show that these additional phenyl rings profoundly impact the nature of the electronic states near the Fermi surface and modulate the resulting charge transport characteristics of the ribbons. Exploiting Clar’s theory, we design unit cells where the number and position of the edge phenyl groups are adjusted to maximize the hole or/and the electron mobility reaching values close to that of graphene.