The Effects of Percent and Position of Nitrogen Atoms on Electronic and Thermoelectric Properties of Graphene Nanoribbons

Graphene-based nanostructures exhibit electronic properties that are not present in extended graphene. Graphene nanoribbons (GNRs) are expected to display extraordinary properties in the form of nanostructures. The effect of percent and position of nitrogen atoms on electronic and thermoelectric properties of a GNR is studied using Landauer approach and density functional theory. For this purpose the density of States, electronic current and thermal current have been calculated. Moreover, an analytical model for the thermo-conductance of the nanosized junction in two-dimensional graphene nanosystems developed. The results show that increasing of nitrogen atoms, increases the splitting of p-orbitals as well as band gap at Fermi level. Also the presence of nitrogen impurities is shown to yield resonant backscattering, whose features are strongly dependent on the position of the dopants. It is demonstrated that increasing N concentration decrease the thermal conductivity due to multi-scattering. In addition I–V characteristics exhibit robust nonlinear behaviors, which are strongly dependent on the position and theconcentration of the nitrogen atoms.