First-principles study on chemical-doped graphene nanoribbons with armchair edges

The effects of chemical (nitrogen or boron) doping on electronic properties of graphene nanoribbons with armchair edges (AGNR) had been investigated by first-principles based on the Density Functional Theory. The calculations indicate that the most favorable doping sites are different for various doping atoms. Accordingly, the doped systems are transformed into n- or p-type semiconductors. However, for AGNR with diverse widths, the chemical doping has distinct effects on the electronic structures, such as energy levels, energy gap, orbital distributions, etc.