Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces

Takanobu Watanabe, R. Kuriyama, M. Hashiguchi, R. Takahashi, K. Shimura, A. Ogura, S. Satoh

    研究成果: Conference contribution

    4 引用 (Scopus)

    抄録

    Electric dipole layer formation at high-k/SiO2 interface is reproduced by classical molecular dynamics simulation based on a simple two-body rigid ion model (1). The dipole layer was spontaneously formed by the migration of oxygen ions across the high-k/SiO2 interface. In the case of Al2O3/SiO2, a part of oxygen ions of Al2O3 penetrated into the SiO2 side, resulting in the formation of a built-in potential of about 0.5 V. The opposite migration of oxygen ions, from SiO2 side to high-k oxide side, is also reproduced by using different potential parameters of ionic radius and effective charge. The simulation result suggests that the dipole is not merely formed by the oxygen density difference. Rather, oxygen ions are driven by some interatomic forces at the interface. We discuss the origin of the driving force of the oxygen migration in terms of the multipole moments around cations in the oxides.

    元の言語English
    ホスト出版物のタイトルECS Transactions
    出版者Electrochemical Society Inc.
    ページ3-15
    ページ数13
    64
    エディション8
    DOI
    出版物ステータスPublished - 2014
    イベントSymposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics 12 - 2014 ECS and SMEQ Joint International Meeting - Cancun, Mexico
    継続期間: 2014 10 52014 10 9

    Other

    OtherSymposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics 12 - 2014 ECS and SMEQ Joint International Meeting
    Mexico
    Cancun
    期間14/10/514/10/9

    Fingerprint

    Molecular dynamics
    Oxygen
    Computer simulation
    Ions
    Oxides
    Interfaces (computer)
    Positive ions

    ASJC Scopus subject areas

    • Engineering(all)

    これを引用

    Watanabe, T., Kuriyama, R., Hashiguchi, M., Takahashi, R., Shimura, K., Ogura, A., & Satoh, S. (2014). Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. : ECS Transactions (8 版, 巻 64, pp. 3-15). Electrochemical Society Inc.. https://doi.org/10.1149/06408.0003ecst

    Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. / Watanabe, Takanobu; Kuriyama, R.; Hashiguchi, M.; Takahashi, R.; Shimura, K.; Ogura, A.; Satoh, S.

    ECS Transactions. 巻 64 8. 編 Electrochemical Society Inc., 2014. p. 3-15.

    研究成果: Conference contribution

    Watanabe, T, Kuriyama, R, Hashiguchi, M, Takahashi, R, Shimura, K, Ogura, A & Satoh, S 2014, Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. : ECS Transactions. 8 Edn, 巻. 64, Electrochemical Society Inc., pp. 3-15, Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics 12 - 2014 ECS and SMEQ Joint International Meeting, Cancun, Mexico, 14/10/5. https://doi.org/10.1149/06408.0003ecst
    Watanabe T, Kuriyama R, Hashiguchi M, Takahashi R, Shimura K, Ogura A その他. Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. : ECS Transactions. 8 版 巻 64. Electrochemical Society Inc. 2014. p. 3-15 https://doi.org/10.1149/06408.0003ecst
    Watanabe, Takanobu ; Kuriyama, R. ; Hashiguchi, M. ; Takahashi, R. ; Shimura, K. ; Ogura, A. ; Satoh, S. / Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. ECS Transactions. 巻 64 8. 版 Electrochemical Society Inc., 2014. pp. 3-15
    @inproceedings{2502579a2292425d8a9dfc122764c5aa,
    title = "Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces",
    abstract = "Electric dipole layer formation at high-k/SiO2 interface is reproduced by classical molecular dynamics simulation based on a simple two-body rigid ion model (1). The dipole layer was spontaneously formed by the migration of oxygen ions across the high-k/SiO2 interface. In the case of Al2O3/SiO2, a part of oxygen ions of Al2O3 penetrated into the SiO2 side, resulting in the formation of a built-in potential of about 0.5 V. The opposite migration of oxygen ions, from SiO2 side to high-k oxide side, is also reproduced by using different potential parameters of ionic radius and effective charge. The simulation result suggests that the dipole is not merely formed by the oxygen density difference. Rather, oxygen ions are driven by some interatomic forces at the interface. We discuss the origin of the driving force of the oxygen migration in terms of the multipole moments around cations in the oxides.",
    author = "Takanobu Watanabe and R. Kuriyama and M. Hashiguchi and R. Takahashi and K. Shimura and A. Ogura and S. Satoh",
    year = "2014",
    doi = "10.1149/06408.0003ecst",
    language = "English",
    volume = "64",
    pages = "3--15",
    booktitle = "ECS Transactions",
    publisher = "Electrochemical Society Inc.",
    edition = "8",

    }

    TY - GEN

    T1 - Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces

    AU - Watanabe, Takanobu

    AU - Kuriyama, R.

    AU - Hashiguchi, M.

    AU - Takahashi, R.

    AU - Shimura, K.

    AU - Ogura, A.

    AU - Satoh, S.

    PY - 2014

    Y1 - 2014

    N2 - Electric dipole layer formation at high-k/SiO2 interface is reproduced by classical molecular dynamics simulation based on a simple two-body rigid ion model (1). The dipole layer was spontaneously formed by the migration of oxygen ions across the high-k/SiO2 interface. In the case of Al2O3/SiO2, a part of oxygen ions of Al2O3 penetrated into the SiO2 side, resulting in the formation of a built-in potential of about 0.5 V. The opposite migration of oxygen ions, from SiO2 side to high-k oxide side, is also reproduced by using different potential parameters of ionic radius and effective charge. The simulation result suggests that the dipole is not merely formed by the oxygen density difference. Rather, oxygen ions are driven by some interatomic forces at the interface. We discuss the origin of the driving force of the oxygen migration in terms of the multipole moments around cations in the oxides.

    AB - Electric dipole layer formation at high-k/SiO2 interface is reproduced by classical molecular dynamics simulation based on a simple two-body rigid ion model (1). The dipole layer was spontaneously formed by the migration of oxygen ions across the high-k/SiO2 interface. In the case of Al2O3/SiO2, a part of oxygen ions of Al2O3 penetrated into the SiO2 side, resulting in the formation of a built-in potential of about 0.5 V. The opposite migration of oxygen ions, from SiO2 side to high-k oxide side, is also reproduced by using different potential parameters of ionic radius and effective charge. The simulation result suggests that the dipole is not merely formed by the oxygen density difference. Rather, oxygen ions are driven by some interatomic forces at the interface. We discuss the origin of the driving force of the oxygen migration in terms of the multipole moments around cations in the oxides.

    UR - http://www.scopus.com/inward/record.url?scp=84921269274&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84921269274&partnerID=8YFLogxK

    U2 - 10.1149/06408.0003ecst

    DO - 10.1149/06408.0003ecst

    M3 - Conference contribution

    VL - 64

    SP - 3

    EP - 15

    BT - ECS Transactions

    PB - Electrochemical Society Inc.

    ER -