Simulation of the structure formation in alloyed silicon-carbon materials

Open School-Conference of NIS Countries Ultrafine Grained and Nanostructured Materials

Svirepova, M.S.^1 ; Vorob'Ev, E.V.^1 ; Plugotarenko, N.K.^1 ; Bednaya, T.A.^2

South Federal University, 105/42 Bolshaya Sadovaya st., Rostov-on-Don

344006, Russia^1

Don State Technical University, 1 Gagarin square, Rostov-on-Don

344000, Russia^2

关键词: Alloying components;    Dielectric matrixes;    Increasing temperatures;    Oxygen and nitrogens;    Percolation clusters;    Quantum chemistry methods;    Structure formations;    Thin-film coatings;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/447/1/012067/pdf
DOI  :  10.1088/1757-899X/447/1/012067

来源: IOP

【 摘 要 】

The formation of alloyed thin-film coatings on the basis of a dielectric matrix of silicon-carbon compounds in terms of the assumption on the fractal nature of the formed structures was simulated. Having studied the evolution of two- and three-layer aggregates with increasing temperature by quantum chemistry methods, it is determined that at the initial stage of the structure growth, the hydrogenated aggregates are looser, which contributes to the penetration of metal ions into the interlayer space and access to oxygen and nitrogen atoms. The formation of oxides and nitrides of metals is possible with the addition of a system for obtaining more energy while maintaining the sp3-hybridization of most of the carbon atoms. The possibility of reorganization of the primary structure and analysis of the formed structures for the presence of percolation clusters was implemented when modelling the growth process of a doped silicon-carbon film. It was established that the concentration of the alloying component of 0.2 mol % is sufficient to form a percolation cluster.