Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study

Manabu Ishimaru, Shinji Munetoh, Teruaki Motooka

    Research output: Contribution to journalArticlepeer-review

    120 Citations (Scopus)

    Abstract

    Amorphous silicon ((Formula presented)-Si) networks have been generated from melted Si with various quenching rates by molecular-dynamics (MD) simulations employing the Tersoff potential. The cooling rates were set between (Formula presented) and (Formula presented) the latter is the slowest quenching rate in MD simulations previously performed. Although the atomic configurations formed by the cooling rate of (Formula presented) could reproduce the radial distribution function of (Formula presented)-Si obtained experimentally, they contained numerous structural defects such as threefold- and fivefold-coordinated atoms. As the cooling rate decreased, the average coordination number became (Formula presented) and tetrahedral bonds predominated. The structural and dynamical properties of (Formula presented)-Si generated by a cooling rate with (Formula presented) were in excellent agreement with those of (Formula presented)-Si obtained experimentally.

    Original languageEnglish
    Pages (from-to)15133-15138
    Number of pages6
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume56
    Issue number23
    DOIs
    Publication statusPublished - Jan 1 1997

    All Science Journal Classification (ASJC) codes

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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