Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces

Ryo Kuriyama, Masahiro Hashiguchi, Ryusuke Takahashi, Kosuke Shimura, Atsushi Ogura, Shinichi Satoh, Takanobu Watanabe

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    We show that electric dipole layer at Al2O3/SiO 2 interface is reproduced by classical molecular dynamics simulation with a simple two-body rigid ion model. The dipole layer was spontaneously formed by the migration of oxygen ions from Al2O3 side to SiO2 side. Built-in potential at the Al2O 3/SiO2 is estimated to about 0.35V, which roughly compares with the experimental value of the flat band voltage shift. Contrary, no significant dipole layer appeared at Y2O3/SiO2 interface. The simulation results are explained in terms of the difference in the magnitude of multipole moments around cations of these oxides.

    Original languageEnglish
    Article number08LB02
    JournalJapanese Journal of Applied Physics
    Volume53
    Issue number8 SPEC. ISSUE 1
    DOIs
    Publication statusPublished - 2014

    Fingerprint

    Molecular dynamics
    dipoles
    molecular dynamics
    Ions
    Interfaces (computer)
    Positive ions
    rigid structures
    oxygen ions
    electric dipoles
    multipoles
    Oxides
    Oxygen
    Computer simulation
    Electric potential
    simulation
    moments
    cations
    oxides
    shift
    electric potential

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    Cite this

    Kuriyama, R., Hashiguchi, M., Takahashi, R., Shimura, K., Ogura, A., Satoh, S., & Watanabe, T. (2014). Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces. Japanese Journal of Applied Physics, 53(8 SPEC. ISSUE 1), [08LB02]. https://doi.org/10.7567/JJAP.53.08LB02

    Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces. / Kuriyama, Ryo; Hashiguchi, Masahiro; Takahashi, Ryusuke; Shimura, Kosuke; Ogura, Atsushi; Satoh, Shinichi; Watanabe, Takanobu.

    In: Japanese Journal of Applied Physics, Vol. 53, No. 8 SPEC. ISSUE 1, 08LB02, 2014.

    Research output: Contribution to journalArticle

    Kuriyama, R, Hashiguchi, M, Takahashi, R, Shimura, K, Ogura, A, Satoh, S & Watanabe, T 2014, 'Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces', Japanese Journal of Applied Physics, vol. 53, no. 8 SPEC. ISSUE 1, 08LB02. https://doi.org/10.7567/JJAP.53.08LB02
    Kuriyama R, Hashiguchi M, Takahashi R, Shimura K, Ogura A, Satoh S et al. Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces. Japanese Journal of Applied Physics. 2014;53(8 SPEC. ISSUE 1). 08LB02. https://doi.org/10.7567/JJAP.53.08LB02
    Kuriyama, Ryo ; Hashiguchi, Masahiro ; Takahashi, Ryusuke ; Shimura, Kosuke ; Ogura, Atsushi ; Satoh, Shinichi ; Watanabe, Takanobu. / Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces. In: Japanese Journal of Applied Physics. 2014 ; Vol. 53, No. 8 SPEC. ISSUE 1.
    @article{e3019314932347cbbabca6c2e21f9acf,
    title = "Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces",
    abstract = "We show that electric dipole layer at Al2O3/SiO 2 interface is reproduced by classical molecular dynamics simulation with a simple two-body rigid ion model. The dipole layer was spontaneously formed by the migration of oxygen ions from Al2O3 side to SiO2 side. Built-in potential at the Al2O 3/SiO2 is estimated to about 0.35V, which roughly compares with the experimental value of the flat band voltage shift. Contrary, no significant dipole layer appeared at Y2O3/SiO2 interface. The simulation results are explained in terms of the difference in the magnitude of multipole moments around cations of these oxides.",
    author = "Ryo Kuriyama and Masahiro Hashiguchi and Ryusuke Takahashi and Kosuke Shimura and Atsushi Ogura and Shinichi Satoh and Takanobu Watanabe",
    year = "2014",
    doi = "10.7567/JJAP.53.08LB02",
    language = "English",
    volume = "53",
    journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",
    issn = "0021-4922",
    publisher = "Japan Society of Applied Physics",
    number = "8 SPEC. ISSUE 1",

    }

    TY - JOUR

    T1 - Molecular dynamics study on the formation of dipole layer at high-k/SiO2 interfaces

    AU - Kuriyama, Ryo

    AU - Hashiguchi, Masahiro

    AU - Takahashi, Ryusuke

    AU - Shimura, Kosuke

    AU - Ogura, Atsushi

    AU - Satoh, Shinichi

    AU - Watanabe, Takanobu

    PY - 2014

    Y1 - 2014

    N2 - We show that electric dipole layer at Al2O3/SiO 2 interface is reproduced by classical molecular dynamics simulation with a simple two-body rigid ion model. The dipole layer was spontaneously formed by the migration of oxygen ions from Al2O3 side to SiO2 side. Built-in potential at the Al2O 3/SiO2 is estimated to about 0.35V, which roughly compares with the experimental value of the flat band voltage shift. Contrary, no significant dipole layer appeared at Y2O3/SiO2 interface. The simulation results are explained in terms of the difference in the magnitude of multipole moments around cations of these oxides.

    AB - We show that electric dipole layer at Al2O3/SiO 2 interface is reproduced by classical molecular dynamics simulation with a simple two-body rigid ion model. The dipole layer was spontaneously formed by the migration of oxygen ions from Al2O3 side to SiO2 side. Built-in potential at the Al2O 3/SiO2 is estimated to about 0.35V, which roughly compares with the experimental value of the flat band voltage shift. Contrary, no significant dipole layer appeared at Y2O3/SiO2 interface. The simulation results are explained in terms of the difference in the magnitude of multipole moments around cations of these oxides.

    UR - http://www.scopus.com/inward/record.url?scp=84906066239&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84906066239&partnerID=8YFLogxK

    U2 - 10.7567/JJAP.53.08LB02

    DO - 10.7567/JJAP.53.08LB02

    M3 - Article

    VL - 53

    JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

    JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

    SN - 0021-4922

    IS - 8 SPEC. ISSUE 1

    M1 - 08LB02

    ER -