Ab initio modeling of carbon films deposited by laser plasma

Abstract

The results of modeling of atomic and electronic structures of amorphous ultrathin carbon films are presented from the first principles. The calculations of the system total energy were performed within the density functional theory using the Grimm DFT-D2 scheme. The atomic models of amorphous carbon films of a-C and a-C-H types are proposed. The calculated electronic energy spectra of the amorphous carbon films a-C(:H) models are well consistent with UPS and XANES of graphite and the hydrogenated carbon film. On the basis of DFT calculation the energy gaps for the considered models of amorphous carbon a-C(:H) are determined and the mechanisms of its formation are discussed.