The origin of x-ray diffraction peaks observed on the crystal truncation rods (CTR’s) in reciprocal space for thermally grown SiO2 films has been investigated by large-scale atomistic simulation of silicon oxidation. Three models of SiO2 on Si(001), Si(111), and Si(113) were formed by introducing oxygen atoms in crystalline Si from the surfaces in an atom-by-atom manner. The SiO2 structures are classified as being amorphous in conventional characterizations, but retain the residual order originating from the (111) atomic planes in their parent crystals. The calculated diffraction patterns exhibit intensity peaks with Laue-function-like fringe profiles along the CTR’s, at positions depending on the substrate orientations, agreeing quite well with experimental results.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2004|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics