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

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    1 Citation (Scopus)

    Abstract

    Origin of the electric dipole at high-k/SiO2 interfaces was investigated by classical molecular dynamics simulation. Both directions of the dipole are successfully reproduced with a simple two-body rigid ion model. The direction and magnitude of the dipole are determined by two opposing tendencies; oxygen ion migration from higher density oxide side to lower one, and the migration of metal cations in high-k toward SIO2 side to form a silicate layer at the interface. The driving force of oxygen ion migration is the core-to-core repulsive interaction between oxygen ions. This is agreeing with the oxygen-density-difference-accommodation model proposed by Kita and Toriumi. The driving force of the cation migration is the energy gain to form a stable silicate phase. Thus, the migration of metal cations must be taken into account as well as the migration of oxygen ions to comprehensively explain the mechanics of the dipole layer formation.

    Original languageEnglish
    Title of host publicationECS Transactions
    EditorsDurga Misra, Stefan De Gendt, Michel Housa, Koji Kita, Dolf Landheer
    PublisherElectrochemical Society Inc.
    Pages313-325
    Number of pages13
    Volume80
    Edition1
    ISBN (Electronic)9781607685395
    DOIs
    Publication statusPublished - 2017 Jan 1
    Event15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting - National Harbor, United States
    Duration: 2017 Oct 12017 Oct 5

    Other

    Other15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting
    CountryUnited States
    CityNational Harbor
    Period17/10/117/10/5

    ASJC Scopus subject areas

    • Engineering(all)

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  • Cite this

    Watanabe, T. (2017). Molecular dynamics of dipole layer formation at high-k/SiO2 interface. In D. Misra, S. De Gendt, M. Housa, K. Kita, & D. Landheer (Eds.), ECS Transactions (1 ed., Vol. 80, pp. 313-325). Electrochemical Society Inc.. https://doi.org/10.1149/08001.0313ecst