Electronic and transport properties of boron and nitrogen doped graphene nanoribbons: an ab initio approach

Graphene nanoribbons (GNRs) are expected to display extraordinary properties in the form of nanostructures. The effect of boron and nitrogen substitutional doping at four successive positions on electronic and transport properties of zigzag graphene nanoribbons (ZGNRs) is studied using spin-unpolarized density functional theory. It has been observed that the electronic structures of the doped ZGNRs are different from those of pristine ZGNRs. We have also calculated the transformation energy in the form of total energy. The substitutional boron atom at the nanoribbons edges suppresses the energy band near Fermi level by changing properties of material from metallic to semi-metallic in ZGNRs which can be explained as a consequence of the edge polarization effects. At all doping positions, N-doped ZGNRs are n-type while B-doped ZGNRs are p-type semiconductors. These substitutionally B-and N-doped impurities act as scattering centers for transport in GNRs. Due to unusual properties of these nanomaterials, they can be used in carbon-based nanoelectronics devices.