Estimation of redox potential of strained si by density functional theory calculation

Kaoruho Sakata, Shoji Ishizaki, Hiromi Nakai, Takayuki Homma

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The effect of lattice strain in strained Si wafer surfaces was investigated with the redox potential as an index parameter for the evaluation of the surface reactivity. The redox potential was calculated by density functional theory calculations. The Gibbs free energies of strained Si, Sio2, H2O, and H2, which are components of the equation that represents the redox potential, were estimated from the calculated energies. The results suggested that the strain in the Si lattice shifts the redox potential in the negative direction, and the amount of shift was estimated to be approximately 10 mV when the degree of strain in Si was 3%. In addition, the Si HOMO energy, which was related to the redox potential, increased with the lattice strain, indicating that the increase in HOMO energy induces the potential shift and possibly the surface reactivity.

    Original languageEnglish
    Pages (from-to)3538-3542
    Number of pages5
    JournalJournal of Physical Chemistry C
    Volume112
    Issue number10
    DOIs
    Publication statusPublished - 2008 Mar 13

    Fingerprint

    Density functional theory
    density functional theory
    shift
    reactivity
    Gibbs free energy
    Oxidation-Reduction
    energy
    wafers
    evaluation

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Electronic, Optical and Magnetic Materials
    • Surfaces, Coatings and Films
    • Energy(all)

    Cite this

    Estimation of redox potential of strained si by density functional theory calculation. / Sakata, Kaoruho; Ishizaki, Shoji; Nakai, Hiromi; Homma, Takayuki.

    In: Journal of Physical Chemistry C, Vol. 112, No. 10, 13.03.2008, p. 3538-3542.

    Research output: Contribution to journalArticle

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    AU - Ishizaki, Shoji

    AU - Nakai, Hiromi

    AU - Homma, Takayuki

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