The effect of N-doping on the electronic structure of graphene nanoribbon

Abstract

To analyse the effect on electronic structure of nitrogen-doped graphene nanoribbons, the parameters such as the lattice, band structure, density of states of intrinsic graphene nanoribbon, N-doped graphene nanoribbons are calculated by using first-principle method. The results demonstrate that the band gap of graphene nanoribbon mainly comes from the new surface states in the edge. The N-doping in the middle of graphene nanoribbon has less influence on the band gap performance than in the edge region, which indicates the atoms in the edge do great contribution to the band gap properties. The N-doping makes the band gap narrower; the sharp changes of the band gap also show that the N-doping is a promising candidate to make the n-type graphene structures.