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Development of Materials Informatics to Predict Polarization at Oxide Hetero-Interfaces

Research Project

Project/Area Number 15H03979
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Electronic materials/Electric materials
Research InstitutionWaseda University

Principal Investigator

Watanabe Takanobu  早稲田大学, 理工学術院, 教授 (00367153)

Co-Investigator(Renkei-kenkyūsha) KITA Koji  東京大学, 大学院・工学系研究科, 准教授 (00343145)
Research Collaborator FEI Jiayang  
HASHIMOTO Shuichiro  
TOMITA Motohiro  
SHIMURA Kosuke  
KUNUGI Ryota  
NAKANE Koki  
NAKAGAWA Nobuhiro  
TAKAHASHI Okuto  
PEREA CAUSIN Marc  
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥16,770,000 (Direct Cost: ¥12,900,000、Indirect Cost: ¥3,870,000)
Fiscal Year 2017: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2016: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2015: ¥8,190,000 (Direct Cost: ¥6,300,000、Indirect Cost: ¥1,890,000)
Keywords電子・電気材料 / 計算物理 / 表面・界面物性 / ナノ材料
Outline of Final Research Achievements

The high-k dielectrics gate stack, which was introduced into the Si-CMOS technology, possesses a problem of electric dipole layer formation. In this research, the origin of the electric dipole layer at oxide hetero-interfaces was investigated by means of molecular dynamics simulation together with experimental methods. The oxygen-density-difference-accommodation mechanism was found to be caused by the repulsive interaction between ionic cores of oxygen ions. Furthermore, the migration of metal cation was found to be another important factor to determine the orientation and magnitude of the dipole. This research addressed a heuristic approach using neural networks, and that was found to be useful to predict the magnitude and orientation of the dipole at the oxide hetero-interfaces.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • Research Products

    (35 results)

All 2018 2017 2016 2015 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Acknowledgement Compliant: 3 results) Presentation (28 results) (of which Int'l Joint Research: 17 results,  Invited: 4 results) Remarks (2 results)

  • [Journal Article] Molecular Dynamics of Dipole Layer Formation at High-k/SiO2Interface2017

    • Author(s)
      Watanabe Takanobu
    • Journal Title

      ECS Transactions

      Volume: 80 Issue: 1 Pages: 313-325

    • DOI

      10.1149/08001.0313ecst

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Driving force of oxygen ion migration across high‐k/SiO2 interface2017

    • Author(s)
      Ryota Kunugi, Nobuhiro Nakagawa, Takanobu Watanabe
    • Journal Title

      Applied Physics Express

      Volume: 10 Issue: 3 Pages: 0315011-4

    • DOI

      10.7567/apex.10.031501

    • NAID

      210000135779

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Anomalous flatband voltage shift of AlFxOy/Al2O3 MOS capacitors: A consideration on dipole layer formation at dielectric interfaces with different anions2017

    • Author(s)
      Jiayang Fei, Ryota Kunugi, Takanobu Watanabe, and Koji Kita
    • Journal Title

      Applied Physics Letters

      Volume: 110 Issue: 16 Pages: 1629071-6

    • DOI

      10.1063/1.4980059

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Positive and Negative Dipole Layer Formation at High-k/SiO2 Interfaces Simulated by Classical Molecular Dynamics2016

    • Author(s)
      Kosuke Shimura, Ryota Kunugi, Atsushi Ogura, Shinichi Satoh, Jiayang Fei, Koji Kita, Takanobu Watanabe
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 55 Issue: 4S Pages: 04EB03-04EB03

    • DOI

      10.7567/jjap.55.04eb03

    • NAID

      210000146271

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Understanding the impact of interface reaction on dipole strength at MgO/SiO2 and Y2O3/SiO2 interfaces2016

    • Author(s)
      Jiayang Fei and Koji Kita
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 55 Issue: 4S Pages: 04EB11-04EB11

    • DOI

      10.7567/jjap.55.04eb11

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Presentation] 分子動力学計算による異種酸化物界面のダイポール形成機構に関する考察2018

    • Author(s)
      金丸 翔太, 中川 宣拓, 高橋 憶人, 渡邉 孝信
    • Organizer
      第65回応用物理学会春季学術講演会
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] alency of cation rather than Oxygen Density may govern the Dipole Moment at high-k/SiO2 interfaces2018

    • Author(s)
      Marc Perea, Okuto Takahashi, Koki Nakane, Nobuhiro Nagasawa, Takanobu Watanabe
    • Organizer
      第65回応用物理学会春季学術講演会
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子動力学計算によるAlOxNy/SiO2界面におけるダイポール形成メカニズムの考察2017

    • Author(s)
      高橋 憶人, 功刀 遼太, 中川 宣拓, 渡邉 孝信
    • Organizer
      第64回応用物理学会春季学術講演会
    • Place of Presentation
      パシフィコ横浜
    • Year and Date
      2017-03-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] High-k/SiO2界面における酸素イオン移動の駆動力2017

    • Author(s)
      功刀 遼太, 中川 宣拓, 渡邉 孝信
    • Organizer
      「電子デバイス界面テクノロジー研究会 ―材料・プロセス・デバイス特性の物理―」 (第22回研究会)
    • Place of Presentation
      東レ研修センター(静岡県三島市)
    • Year and Date
      2017-01-20
    • Related Report
      2016 Annual Research Report
  • [Presentation] Machine Learning of Interfacial Dipole Moments Between Multicomponent Oxide Films by Neural Network Model2017

    • Author(s)
      Koki Nakane, Motohiro Tomita, Takanobu Watanabe
    • Organizer
      2017 International Workshop on DIELECTRIC THIN FILMS FOR FUTURE ELECTRON DEVICES: SCIENCE AND TECHNOLOGY(IWDTF 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational Experiment on Dipole Formation at High-k/SiO2 Interface Using Virtual Oxide Models2017

    • Author(s)
      Nobuhiro Nakagawa, Okuto Takahashi, Takanobu Watanabe
    • Organizer
      2017 International Workshop on DIELECTRIC THIN FILMS FOR FUTURE ELECTRON DEVICES: SCIENCE AND TECHNOLOGY(IWDTF 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Investigation of Dipole Formation at AlOxNy/SiO2 interface by MD simulation2017

    • Author(s)
      Okuto Takahashi, Nobuhiro Nakagawa, Motohiro Tomita, Takanobu Watanabe
    • Organizer
      2017 International Workshop on DIELECTRIC THIN FILMS FOR FUTURE ELECTRON DEVICES: SCIENCE AND TECHNOLOGY(IWDTF 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics of Dipole Layer Formation at High-k/SiO2 Interface2017

    • Author(s)
      Takanobu Watanabe
    • Organizer
      232nd ECS MEETING
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Formation Mechanisms of Gate Oxide Films2017

    • Author(s)
      Takanobu Watanabe
    • Organizer
      2017 International Conference on Solid State Devices and Materials (SSDM 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ニューラルネットワークを用いた多元酸化物界面のダイポールモーメントの予測2017

    • Author(s)
      中根 滉稀, 富田基裕, 渡邉 孝信
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 分子動力学計算によるAlOxNy/SiO2界面におけるダイポール形成の駆動力の調査2017

    • Author(s)
      高橋 憶人, , 中川 宣託, 富田 基裕, 渡邉 孝信
    • Organizer
      第78回応用物理学会秋季学術講演会
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics study on Dipole Layer Formation at High-k/SiO2 Interface: -Possibility of Oxygen Ion Migration Induced by the Imbalance of Multipole Potentials-2016

    • Author(s)
      Ryota Kunugi, Nobuhiro Nakagawa, Takanobu Watanabe
    • Organizer
      the 29th International Microprocesses and Nanotechnology Conference (MNC 2016)
    • Place of Presentation
      ANA CROWNE PLAZA KYOTO
    • Year and Date
      2016-11-11
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Atomistic Origin of Dipole Layer at High-k/SiO2 Interface2016

    • Author(s)
      Takanobu Watanabe
    • Organizer
      13th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-13)
    • Place of Presentation
      Istituto Nazionale di Fisica Nucleare, Rome, Italy
    • Year and Date
      2016-10-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular Dynamics Simulations on the Formation of Dielectric Thin Films and Interface Properties2016

    • Author(s)
      Takanobu Watanabe
    • Organizer
      2016 International Conference on Solid State Devices and Materials (SSDM 2016), Short Course
    • Place of Presentation
      つくば国際会議場
    • Year and Date
      2016-09-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ニューラルネットによるHigh-k/SiO2界面分極の予測能力2016

    • Author(s)
      中根 滉稀, 功刀 遼太, 富田 基裕, 渡邉 孝信
    • Organizer
      第77回応用物理学会秋季学術講演会
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2016-09-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] High-k/SiO2界面におけるダイポール形成メカニズムの考察 -多重極子ポテンシャル差による酸素イオン移動の可能性-2016

    • Author(s)
      功刀 遼太, 中川 宣拓, 渡邉 孝信
    • Organizer
      第77回応用物理学会秋季学術講演会
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2016-09-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] Consideration on the Origin of Dipole Layer Formation at Dielectric Interfaces with Different Anions2016

    • Author(s)
      Jiayang Fei, Ryota Kunugi, Takanobu Watanabe, Koji Kita
    • Organizer
      第77回応用物理学会秋季学術講演会
    • Place of Presentation
      朱鷺メッセ, 新潟
    • Year and Date
      2016-09-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] Anomalous Flatband Voltage Shift of AlFxOy/Al2O3 MOS Capacitors: Dipole Layer Formation at Dielectric Interfaces with Different Anions2016

    • Author(s)
      Jiayang Fei and Koji Kita
    • Organizer
      第63回応用物理学会春季学術講演会
    • Place of Presentation
      東工大大岡山キャンパス
    • Year and Date
      2016-03-20
    • Related Report
      2015 Annual Research Report
  • [Presentation] ニューラルネットワークを用いたナノデバイス特性の機械学習2016

    • Author(s)
      古林 せなみ, 中根 滉稀, 小川 雄己, 富田 基裕, 渡邉 孝信
    • Organizer
      第63回応用物理学会春季学術講演会
    • Place of Presentation
      東工大大岡山キャンパス
    • Year and Date
      2016-03-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分子動力学法によるhigh-k/SiO2界面ダイポールのアニール温度依存性の検討2016

    • Author(s)
      功刀 遼太, 志村 昴亮, 中川 宣拓, 渡邉 孝信
    • Organizer
      電子デバイス界面テクノロジー研究会
    • Place of Presentation
      東レ研修センター
    • Year and Date
      2016-01-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] SiC の酸化シミュレーションのための超離散ダイ ナミックボンドオーダー・ポテンシャルの開発2015

    • Author(s)
      橋本 修一郎, 渡邉 孝信
    • Organizer
      第 29 回分子シミュレーション討論会
    • Place of Presentation
      新潟朱鷺メッセ
    • Year and Date
      2015-12-01
    • Related Report
      2015 Annual Research Report
  • [Presentation] A New Reactive Force Field for Study on the Formation of SiC/SiO2 Interface2015

    • Author(s)
      Shuichiro Hashimoto, and Takanobu Watanabe
    • Organizer
      2015 International Workshop on Dielectric Thin Films For Future Electron Devices: Science and Technology (IWDTF 2015)
    • Place of Presentation
      日本科学未来館
    • Year and Date
      2015-11-04
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Molecular Dynamics Study on Dipole Layer Formation at MgxAlyOx+1.5y/SiO2 Interfaces2015

    • Author(s)
      Ryota Kunugi, Kosuke Shimura, Takanobu Watanabe
    • Organizer
      2015 International Workshop on Dielectric Thin Films For Future Electron Devices: Science and Technology (IWDTF 2015)
    • Place of Presentation
      日本科学未来館
    • Year and Date
      2015-11-02
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Consideration on the Origin of Dipole Layer Formation at Chemically Reactive and Non-Reactive Oxide/SiO2 Interfaces2015

    • Author(s)
      Jiayang Fei and Koji Kita
    • Organizer
      2015 International Workshop on Dielectric Thin Films For Future Electron Devices: Science and Technology (IWDTF 2015)
    • Place of Presentation
      日本科学未来館
    • Year and Date
      2015-11-02
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Positive and Negative Dipole Layer Formation at High-k/SiO2 Interfaces Simulated by Classical Molecular Dynamics2015

    • Author(s)
      Kosuke Shimura, Ryota Kunugi, Atsushi Ogura, Shinichi Satoh, Jiayang Fei, Koji Kita, and Takanobu Watanabe
    • Organizer
      2015 International Conference on Solid State Devices and Materials (SSDM 2015)
    • Place of Presentation
      Sapporo Convention Center, Sapporo
    • Year and Date
      2015-09-29
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Understanding on the Impact of Interface Reactions on Dipole Strengths at MgO/SiO2 and Y2O3/SiO2 Interfaces2015

    • Author(s)
      Jiayang Fei and Koji Kita
    • Organizer
      2015 International Conference on Solid State Devices and Materials (SSDM 2015)
    • Place of Presentation
      Sapporo Convention Center, Sapporo
    • Year and Date
      2015-09-29
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] SiC/SiO2界面モデリングのためのダイナミックボンドオーダー・ポテンシャルの開発2015

    • Author(s)
      橋本修一郎, 渡邉孝信
    • Organizer
      第76回応用物理学会秋季学術講演会
    • Place of Presentation
      名古屋国際会議場
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 有効電荷ポテンシャルを用いた分子動力学シミュレーションによるhigh-k/SiO2界面ダイポールの定量的再現2015

    • Author(s)
      功刀 遼太, 志村 昴亮, 渡邉 孝信
    • Organizer
      第76回応用物理学会秋季学術講演会
    • Place of Presentation
      名古屋国際会議場
    • Year and Date
      2015-09-13
    • Related Report
      2015 Annual Research Report
  • [Remarks] High-k絶縁膜シミュレーション

    • URL

      https://www.watanabe-lab.jp/dipole.html

    • Related Report
      2017 Annual Research Report
  • [Remarks] High-k絶縁膜シミュレーション

    • URL

      http://www.watanabe.nano.waseda.ac.jp/dipole.html

    • Related Report
      2015 Annual Research Report

URL: 

Published: 2015-04-16   Modified: 2019-03-29  

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