Effect of residual nitrogen in graphite

Abstract We present the results of a theoretical investigation of the effects of residual nitrogen in graphite on the electronic properties of this material. The model chosen corresponds to a regular substitutional array of nitrogen in graphite. The nitrogen replaces every third carbon atom of type A, producing a superlattice of P 6 3 / m space group crystal symmetry and a composition of C 5 N. The energy bands for this structure are calculated using the ab initio nonmuffin tin KKR technique [1]. The implications of the results for the understanding of the effect of nitrogen on electrical conductivity of graphite are discussed.