Journal
PHYSICAL REVIEW B
Volume 69, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.69.085212
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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.
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