Abstract
By simulation of silicon oxidation and measurement of X-ray crystal-truncation-rod (CTR) scattering, the structures of silicon dioxide films grown at different temperatures and the structural changes due to thermal annealing have been investigated. Large-scale SiO2/Si(001) models were formed by introducing oxygen atoms, atom-by-atom, in crystalline Si from the surfaces. Molecular dynamics (MD) calculation at a constant temperature was repeatedly carried out for the growing oxide model. The intensity and position of the extra diffraction peak observed for the oxide, correlating with the residual order emanating from the parent Si crystal, depend on the growth temperature and change after thermal annealing. The peak intensity becomes smaller with increasing growth temperature. Thermal annealing monotonically decreases the peak intensity and shifts the position along the CTR, toward the lower angle side. There is a good agreement between the results of simulation and experiment. It is shown that (1) the oxide grown at a higher temperature has a lower degree of residual order, (2) thermal annealing decreases the residual order, ultimately leads to complete amorphization and never restores the ordering, and (3) the peak shift along the CTR corresponds to the volumetric expansion of the SiO2 in the surface-normal direction.