Electronic properties of armchair graphene nanoribbons with BN-doping

Using the first-principles calculations based on density functional theory, we investigated the electronic properties of armchair graphene nanoribbons (AGNRs) with boron nitrogen (BN) doping. The B and N impurities can adjust the electronic properties of the AGNRs, whose features strongly depend on the impurity types and the ribbon width of the AGNRs. Interestingly, with the increase of the ribbon width, the energy gap of the AGNRs with B/N pair doping is oscillatory. The AGNRs with B or N doping show metallic behavior, and the localized unsaturated electronic states on the edge atoms lead to magnetism. These unconventional doping effects could be used to design semiconductor electronic devices. (C) 2014 Elsevier Ltd. All rights reserved.