Tarasova O. Local structure of silicon porous and nanosizing heterosructures

Object of research: the evolution of the local structure of nanoscale silicon-based systems during their development and use. Objective: To determine the atomic structure of nanoscale features heterosystems Si/Si-OY-Si4-Y, Si/Si3N4 and porous silicon. Methods: A computer simulation of polyatomic structures using atomic potentials according to the algorithm of Monte Carlo methods and density functional theory and pseudopotential from first principles. Details of a nuclear structure and thermodynamic characteristics of thin heterosystems Si/Si-OY-Si4-Y, Si/Si3N4, and also porous silicon are found out. Based on computer modeling in the system of hyperfine Si/Si-OY-Si4-Y definite limiting oxygen concentration at which the precipitate formed by a continuous silicon. With the help of computer simulation confirmed that the interface Sі(111)/Si3N4 (0001) may be sharp, free of defects. Fixed anisotropy of the electronic properties of atoms along the surface of the wires of porous silicon. Computer calculations to study changes in the atomic structure of porous silicon with increasing temperature in an oxygen atmosphere - for different temperatures recorded radial distribution functions, and some definite temperature, which are interesting from the point of view of the use and manufacture of porous silicon. Ultra thin oxides and nitrides on silicon materials that are most often used as a gate insulator in devices with ultra-high degree of integration. For them, calculated as the thickness of layers and concentration of components that provide their quality. Degree of implementation: tips and warnings technologists in the manufacture of devices with ultra-high degree of integration. Field of use: the heterostructures and porous materials. Fabrication of nanoscale heterostructures silicon oxides and nitrides on silicon and porous silicon.