Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide

Tadatsugu Hoshino, Masayuki Hata, Saburo Neya, Yasushiro Nishioka, Takanobu Watanabe, Kosuke Tatsumura, Iwao Ohdomari

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO2. Optimized configurations were obtained for both Si and SiO 2 clusters including an O2 molecule or an O atom in the spin singlet or triplet state. The spin triplet O2 molecule is the most favorable in SiO2, while the spin singlet O atom is dominant in Si. The diffusion of an O2 molecule from the outside to the inside of SiO2 was computed with its potential energy change. The dissociation reaction of an O2 molecule at the SiO2/Si interface and the transfer reaction of an O atom across the SiO2/Si interface were also examined by estimating for their energy barriers.

    Original languageEnglish
    Pages (from-to)6535-6542
    Number of pages8
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume42
    Issue number10
    Publication statusPublished - 2003 Oct

    Fingerprint

    Molecular oxygen
    Silica
    silicon dioxide
    Silicon
    Molecules
    silicon
    oxygen
    Atoms
    molecules
    atoms
    Energy barriers
    Potential energy
    atomic energy levels
    estimating
    potential energy
    dissociation
    Oxygen
    configurations
    energy

    Keywords

    • Atomic oxygen
    • Molecular oxygen
    • Silicon oxidation
    • Spin electronic state
    • Theoretical calculation

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this

    Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide. / Hoshino, Tadatsugu; Hata, Masayuki; Neya, Saburo; Nishioka, Yasushiro; Watanabe, Takanobu; Tatsumura, Kosuke; Ohdomari, Iwao.

    In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 42, No. 10, 10.2003, p. 6535-6542.

    Research output: Contribution to journalArticle

    Hoshino, Tadatsugu ; Hata, Masayuki ; Neya, Saburo ; Nishioka, Yasushiro ; Watanabe, Takanobu ; Tatsumura, Kosuke ; Ohdomari, Iwao. / Probability of Atomic or Molecular Oxygen Species in Silicon and Silicon Dioxide. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2003 ; Vol. 42, No. 10. pp. 6535-6542.
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    abstract = "Quantum chemical calculations were performed to investigate the probabilities of the existence of molecular and atomic oxygen inside Si and SiO2. Optimized configurations were obtained for both Si and SiO 2 clusters including an O2 molecule or an O atom in the spin singlet or triplet state. The spin triplet O2 molecule is the most favorable in SiO2, while the spin singlet O atom is dominant in Si. The diffusion of an O2 molecule from the outside to the inside of SiO2 was computed with its potential energy change. The dissociation reaction of an O2 molecule at the SiO2/Si interface and the transfer reaction of an O atom across the SiO2/Si interface were also examined by estimating for their energy barriers.",
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    AU - Hata, Masayuki

    AU - Neya, Saburo

    AU - Nishioka, Yasushiro

    AU - Watanabe, Takanobu

    AU - Tatsumura, Kosuke

    AU - Ohdomari, Iwao

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