Ab initio modeling of carbon films deposited by laser plasma

25th International Conference on Vacuum Technique and Technology

Ilyasov, V.V.^1 ; Holodova, O.M.^1 ; Ershov, I.V.^1 ; Prutsakova, N.V.^1 ; Zhdanova, T.P.^1 ; Gritsay, I.P.^1 ; Ashkanov, A.V.^1

Department of Physics, Don State Technical University, Gagarin Square 1, Rostov-on-Don

344000, Russia^1

关键词: Ab initio modeling;    Atomic models;    DFT calculation;    Electronic energy spectra;    First principles;    Hydrogenated carbon films;    Laser plasma;    Total energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/387/1/012026/pdf
DOI  :  10.1088/1757-899X/387/1/012026

来源: IOP

【 摘 要 】

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.