Modeling of a SiO2/Si(001) structure including step and terrace configurations

Takanobu Watanabe, Iwao Ohdomari

    Research output: Contribution to journalArticle

    15 Citations (Scopus)

    Abstract

    Large-scale modeling of a SiO2/Si(001) structure including a couple of monoatomic steps has been performed by using a novel inter-atomic potential energy function for Si, O mixed systems. The SiO2 film was formed by layer-by-layer insertion of O atoms into Si-Si bonds of Si(001) 2×1 reconstructed surface misoriented from surface normal by 3.2°. Just after the backbond oxidation of the dimer structures, a clear difference in the structural order of oxide films appeared between two types of terraces on which the dimer rows run perpendicular and parallel to the step lines. The difference is explained by the difference in stretching directions of Si-Si intervals into which O atoms are inserted. It was also found that the oxide structure near the step preferentially became amorphous after further oxidation. These results suggest a possibility that the structure of thin oxide film can be controlled by the initial Si surface preparation.

    Original languageEnglish
    Pages (from-to)116-121
    Number of pages6
    JournalApplied Surface Science
    Volume162
    DOIs
    Publication statusPublished - 2000 Aug 1

    Fingerprint

    Dimers
    Oxide films
    oxide films
    configurations
    dimers
    Potential energy functions
    Atoms
    Oxidation
    oxidation
    Oxides
    Stretching
    atoms
    insertion
    potential energy
    intervals
    Thin films
    preparation
    oxides
    Direction compound

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Condensed Matter Physics

    Cite this

    Modeling of a SiO2/Si(001) structure including step and terrace configurations. / Watanabe, Takanobu; Ohdomari, Iwao.

    In: Applied Surface Science, Vol. 162, 01.08.2000, p. 116-121.

    Research output: Contribution to journalArticle

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