Modeling of electronic and optical properties of C3N4 within DFT frame

Abstract

The electronic and optical properties of bulk-, supercell- and nanocluster-C3N4 are studied by the first-principles calculations within the framework of the density functional theory (DFT). From the density of states of carbonitride, it was found that valence band oc-cupied by N 2p states, conduction band occupied by C 2p states. The light permeability spec-trum displays the wide photoconductive response interval and a high peak of C3N4.