Electronic properties of N-rich graphene nano-chevrons.

Abstract

Theoretical analysis based on density functional theory describes the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-rich graphene nanoribbon structures with chevron-like (or wiggle-edged) configurations. The study focuses on systems with structural units composed of hexagonal graphitic units featuring one and two nitrogen atoms substituted in the graphitic structure, in positions contrasting with the more commonly considered pyridinic configurations. This type of substitution introduces nitrogen levels close to the Fermi level which in turn induce spin polarization depending on a number of structural features. We demonstrate that these systems present a broader set of electronic and magnetic behaviors relative to their pure hydrocarbon counterparts, with the possibility of engineering the electronic band gap strategically using different spin configurations and positions of the substituting nitrogen atoms.