Diffusion of molecular and atomic oxygen in silicon oxide

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

    Research output: Contribution to journalArticle

    29 Citations (Scopus)

    Abstract

    Density functional calculations using model clusters were performed to clarify the atomic-scale diffusion mechanism of an O2 molecule or an O atom in SiO2. The activation energy required for the O diffusion was estimated to be 1.3 eV, whereas that for the molecular O2 diffusion was revealed to be fairly low, 0.3 eV. This strongly suggests that the diffusing oxygen in SiO2 is primarily in a molecular form. The computational results were confirmed to be consistent between two SiO2 configurations of the cristobalit and quartz structures. Diffusion pathways and the related activation energies are shown to be well compatible with many recent works.

    Original languageEnglish
    Pages (from-to)3560-3565
    Number of pages6
    JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
    Volume42
    Issue number6 A
    Publication statusPublished - 2003 Jun

      Fingerprint

    Keywords

    • Activation energy
    • Diffusion mechanism
    • Molecular oxygen
    • Silicon oxidation
    • Theoretical calculation

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this