First principle calculations of the electronic properties of nitrogen-doped carbon nanoribbons with zigzag edges

Abstract

Calculations have been performed for carbon nanoribbons (CNRs) with zigzag edges containing one substitutional nitrogen atom per 154 carbon atoms, using ab initio density functional theory. It is found that the formation energies of these nanoribbons depend on the nitrogen doping site, as do the electrical properties. The doping nitrogen atom energetically prefers to distribute near the nanoribbon edges, and there is an impurity state below or above the Fermi level for the nitrogen-doped CNR, which depends on the nitrogen doping site. Also, the distribution of non-bonding electrons of nitrogen atom depends on the nitrogen doping site.