Simulation of the structure formation in alloyed silicon-carbon materials

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. (paper)