Electronic properties of armchair graphene nanoribbons with BN-doping

• Published in: Solid state communications 2014-08, Vol.191, p.59-65
• Main Author: Chen, L.N.
• Format: Article
• Language: English
• Subjects: A. Armchair graphene nanoribbon; Condensed matter: electronic structure, electrical, magnetic, and optical properties; D. B/N doping; D. Energy gap; E. First-principles; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Physics
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2014.03.026

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. •The electronic properties of AGNRs can be modulated by boron (B)/nitrogen (N) doping.•The electronic properties of AGNRs depend on the impurity types and the ribbon width.•With the increase of the ribbon width, the energy gap with B/N pair doping is oscillatory.•The strong localization of the impurity states near the Fermi level introduces the magnetic moment.