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

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

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
Edition1
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2017
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

Publication series

NameECS Transactions
Number1
Volume80
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

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)

Fingerprint Dive into the research topics of 'Molecular dynamics of dipole layer formation at high-k/SiO<sub>2</sub> interface'. Together they form a unique fingerprint.

  • 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., pp. 313-325). (ECS Transactions; Vol. 80, No. 1). Electrochemical Society Inc.. https://doi.org/10.1149/08001.0313ecst