Modulation of electric behavior by position-dependent substitutional impurity in zigzag-edged graphene nanoribbon

We investigate the electronic properties of symmetric zigzag-edged graphene nanoribbon (ZGNR) in the presence of nitrogen (N) substitutional doping by ab initio density functional theory. The transformation energies indicate that the impurity prefers to distribute near the edges. With N-doping moving from edge to center, the electronic transport properties are mainly governed by holes and carriers, respectively. The charge transfer induced by substitutional doping is analyzed in detail and the influences of doping on the electronic transport properties of the defective nanostructure have been discussed. Our results suggest that ZGNRs’ transport properties can be tuned via tailoring the atomic structures in terms of selective doping profiles, which would be helpful for designing graphene nanoribbon (GNR)-based nanoelectronic devices in future.