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

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    4 Citations (Scopus)

    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.

    Original languageEnglish
    Title of host publicationECS Transactions
    PublisherElectrochemical Society Inc.
    Pages3-15
    Number of pages13
    Volume64
    Edition8
    DOIs
    Publication statusPublished - 2014
    EventSymposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics 12 - 2014 ECS and SMEQ Joint International Meeting - Cancun, Mexico
    Duration: 2014 Oct 52014 Oct 9

    Other

    OtherSymposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics 12 - 2014 ECS and SMEQ Joint International Meeting
    CountryMexico
    CityCancun
    Period14/10/514/10/9

    Fingerprint

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

    ASJC Scopus subject areas

    • Engineering(all)

    Cite this

    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. In ECS Transactions (8 ed., Vol. 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. Vol. 64 8. ed. Electrochemical Society Inc., 2014. p. 3-15.

    Research output: Chapter in Book/Report/Conference proceedingConference 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. in ECS Transactions. 8 edn, vol. 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 et al. Molecular dynamics simulation of dipole layer formation at high-k/SiO2 interfaces. In ECS Transactions. 8 ed. Vol. 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. Vol. 64 8. ed. Electrochemical Society Inc., 2014. pp. 3-15
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    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.",
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    AU - Shimura, K.

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