Optimized structure of SiN_xC_y-Si <111> interfaces

摘要

SiN_xC_y films were synthesized using a technique of chemical evaporation at low pressure. We have carried out quantum chemical and molecular dynamics simulations of the film structure versus the nitrogen/carbon ratio. The film thickness varied between 8-24 nm. The stoichiometry of these films was measured after their deposition on Si[111] substrates using an extended x-ray absorption fine structure (EXAFS) method. A comparison was made of the experimentally obtained and molecular dynamics optimized structure. At the same time, pressure derivatives of the total energy within the calculated local density approach agree well with the experimental data. Sufficient agreement between the experimental EXAFS data and the simulated structural data indicates the crucial role of anharmonic electron-phonon interactions. (Some figures in this article are in colour only in the electronic version)