Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons

Abstract

The semiconducting properties of molecular material prototypes for graphene nanoribbons are rationalized by quantum-chemical calculations. The present contribution focuses on the hole transport properties of circum(oligo)acenes and compares the intrinsic efficiency of these materials for charge transport in the hopping regime with respect to the (oligo)acenes parent compounds. The results at the molecular scale predict significantly higher mobilities in circum(oligo)acenes mainly due to lower electron–phonon coupling. The importance of non-covalent intermolecular interactions is also highlighted; the description of the dimeric nanostructures expected in thin films devices needs the inclusion of dispersion forces.