The Electronic Structure of Carbon Nitride

Abstract

AbstractRecently there has been very much interest in understanding the structure of amorphous carbon nitride thin films, it has been shown that the introduction of nitrogen in amorphous carbon leads to better properties. In this paper we use four different cluster to study the changes in the local density of states at the carbon and nitrogen sites introduced by different environments. The method used is a SCF Hartree-Fock using pseudo potentials. We have considered carbons with sp3 and nitrogens with sp2 and sp3 hybridization. The results show that when N occupies a tetrahedral position (sp3) it introduces a localized state in the gap, while in the sp2 configuration, it introduces states near the edges of the bands.