Crystal Research and Technology
Cryst. Res. Technol. 35 (2000) 1305 - Abstract -

K. Plucinski, I. V. Kityk*, M. Makowska-Janusik*

Military University of Technology, Warsaw, Poland
*Institute of Physics WSP, Czestochowa, Poland

Molecular Dynamics Geometry Simulations of the SiNxOy/Si<111> Interfaces

The SiNxOy films were synthesized using a technique of chemical evaporation at low pressures. Films with thickness varying between 10 and 30 nm and with N/O ratio between 0 and 1 were obtained. The stoichiometry of these films was measured after their deposition on Si[111] substrates using an extended X-ray absorption fine structure (EXAFS) method. Distances between O – Si and N – Si atoms for different N/O ratio and film thickness were determined using both the data fitting analysis as well the molecular dynamics simulations. Comparison of the experimentally obtained and molecular dynamics simulated geometry structure is done. Exchange-correlation potential within a framework of the local density functional approach give the similar Si-O and Si-N distances as with inclusions of the non-local many-body screening potential. At the same time pressure derivatives within the local density approach agree better with experimental data.

Keywords: amorphous thin films; silicon oxynitride, molecular dynamics simulations


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