First-Principle Calculation of Electronic Transfer in Graphene Nanoribbon with Substitutional Dopant

By using the ab initio density functional theory method and the non-equilibrium Green’s function approach, electronic transfer properties in armchair shaped edges graphene nanoribbons (AGNRs) doped with one substitutional boron or nitrogen impurity are numerically investigated. We find that the quantization of transmission function is moderated after doping impurity on AGNRs due to a geometrical distortion by dopant atom. Also the current through AGNRs under bias voltage can be evaluated from transmission function. We finally demonstrate I-V characteristics of doped AGNRs, from which the mobility is estimated. Our results show that doped AGNR semiconductors have higher mobility than the intrinsic one