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Theory of metal-atom ionization and diffusion around metal/solid interfaces in electric fields

Research Project

Project/Area Number 17K05488
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Condensed matter physics I
Research InstitutionChiba University

Principal Investigator

Nakayama Takashi  千葉大学, 大学院理学研究院, 教授 (70189075)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords金属/固体界面 / 電場環境下 / イオン化 / 侵入拡散 / 金属イオン / 点欠陥 / クラスター / 第一原理計算 / 金属電極 / 絶縁・半導体 / 有機固体 / 原子空孔 / ドーパント / ワイドギャップ半導体 / 二酸化ケイ素 / ギャップ状態 / イオン価数 / 表面・界面物性 / 物性理論 / 計算物理 / 半導体物性 / イオン拡散
Outline of Final Research Achievements

Mechanisms of ionization and diffusion of metal atoms and point defects have been studied around metal/solid interfaces in electric fields by the first-principles calculations. This project has clarified; (1) due to the hybridization of metal-atom/defect states with metal-induced gap states (MIGS), the ionization occurs at the point with the MIGS penetration length away from the interface, (2) the electron transfer occurs between metal electrode and metal-atom/defect, which changes the ionization charges of metal-atom/defect and decreases the penetration energy barrier of metal-atom/defect into solids, and (3) these penetration behaviors are described by the universal formula with the applied electric field and material parameters such as the bonding energy of metal atoms and the dielectric constant of solid.

Academic Significance and Societal Importance of the Research Achievements

金属/固体界面において金属層に電圧をかけると金属原子がイオン化して固体内に侵入・拡散していくことが知られているが、どのような仕組みでイオン化が起こるか、どのような電場強度で拡散が始まるかは明らかでなかった。本研究では、量子力学に基づく数値計算を行い、これらの疑問点を世界で初めて解明した。特に、界面からの距離に依存したイオン価数の変化や拡散のエネルギーバリアを記述する普遍的な表式を導出し、界面における「イオン化と拡散の理論」を構築したことは学術的に大きな意義を持つ。本結果は、近年のナノデバイスの劣化を理解し、新しい電子デバイス開発に多くの知見を与えると期待される。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (40 results)

All 2019 2018 2017 Other

All Int'l Joint Research (3 results) Journal Article (12 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 12 results,  Open Access: 1 results) Presentation (23 results) (of which Int'l Joint Research: 17 results,  Invited: 3 results) Remarks (2 results)

  • [Int'l Joint Research] Inst.Phys., Azerbaijan Nat. Sci. Academy(アゼルバイジャン)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] Inst.Phys., Azerbaijan Nat. Sci. Academy(アゼルバイジャン)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Inst.Phys., Azerbaijan Nat. Sci. Academy(アゼルバイジャン)

    • Related Report
      2017 Research-status Report
  • [Journal Article] Effect of electric field on formation energies of point defects around metal/SiC and metal/GaN interfaces: First-principles study2019

    • Author(s)
      R. Nagasawa, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 58 Issue: 9 Pages: 091006-091006

    • DOI

      10.7567/1347-4065/ab3839

    • NAID

      210000156878

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Origin of Fermi-level depinning at TiN/Ge(001) interfaces: first-principles study2019

    • Author(s)
      T. Nishimoto, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 58 Issue: 6 Pages: 061007-061007

    • DOI

      10.7567/1347-4065/ab1c6d

    • NAID

      210000155856

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Resonance-enhanced tunneling current through Si-p/n junction with additional dopants; theoretical study2019

    • Author(s)
      S. Cho, S. Iizuka, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 58 Issue: 6 Pages: 061004-061004

    • DOI

      10.7567/1347-4065/ab1717

    • NAID

      210000155673

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical studies on the switching mechanism of VMCO memories2019

    • Author(s)
      T. Nakanishi, K. Chokawa, M. Araidai, T. Nakayama, K. Shiraishi
    • Journal Title

      Microelectronic Engineering

      Volume: 215 Pages: 110997-110997

    • DOI

      10.1016/j.mee.2019.110997

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Metal-atom penetration and diffusion in organic solids: difference between σ- and π- orbital molecular systems2019

    • Author(s)
      S. Watanabe, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 印刷中

    • NAID

      210000156689

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Origin of Fermi-level depinning at metal/Ge interfaces: first-principles study on effect of segregation2019

    • Author(s)
      T. Nishimoto, T. Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 印刷中

    • NAID

      210000156461

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Physics of Fermi-Level "Unpinning" at Metal/Ge Interfaces; First-Principles View2018

    • Author(s)
      T. Nakayama, T. Nishimoto
    • Journal Title

      ECS Transactions

      Volume: 86 Issue: 7 Pages: 291-298

    • DOI

      10.1149/08607.0291ecst

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Structural and Charging Stability of Metal Nanodot Memory in SiO2; First-Principles Study2018

    • Author(s)
      T. Nakayama, S. Yamazaki, Y. Shiraishi
    • Journal Title

      ECS Transactions

      Volume: 86 Issue: 2 Pages: 69-75

    • DOI

      10.1149/08602.0069ecst

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Acceleration of metal-atom diffusion under electric field at metal/insulator interfaces: First principles study2018

    • Author(s)
      R.Nagasawa, Y.Asayama, T.Nakayama
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 57 Issue: 4S Pages: 04FB05-04FB05

    • DOI

      10.7567/jjap.57.04fb05

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] First-principles study of giant thermoelectric power in incommensurate TlInSe22018

    • Author(s)
      Ishikawa M.、Nakayama T.、Wakita K.、Shim Y. G.、Mamedov N.
    • Journal Title

      Journal of Applied Physics

      Volume: 123 Issue: 16

    • DOI

      10.1063/1.5011337

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Metal-atom Ionization and Diffusion under Electric Field around Metal/insulator Interfaces; First-principles View (invited paper)2017

    • Author(s)
      T. Nakayama, Y. Asayama, R. Nagasawa
    • Journal Title

      ECS Transactions

      Volume: 80 Issue: 1 Pages: 285-293

    • DOI

      10.1149/08001.0285ecst

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Material engineering for silicon tunnel field-effect transistors: isoelectronic trap technology2017

    • Author(s)
      T. Mori, S. Iizuka, T. Nakayama
    • Journal Title

      MRS communications

      Volume: 7 Issue: 3 Pages: 541-550

    • DOI

      10.1557/mrc.2017.63

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] Physics of Gap-state Control at Metal/Semiconductor Junctions; Schottky Barrier and Interface Defects2019

    • Author(s)
      T. Nakayama
    • Organizer
      19th International Workshop on Junction Technology (IWJT 2019), Kyoto Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Scattered distribution of oxygen vacancies in anatase TiO2 film; first-principles study on VMCO-memory characteristics2019

    • Author(s)
      T. Oikawa, R. Nagasawa, M. Araidai, K. Shiraishi, T. Nakayama
    • Organizer
      International Conference on Solid State Devices and materials (SSDM 2019), Nagoya Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Generation of one-dimensional metal-atom nano-rods in insulating SAM films: first-principles study2019

    • Author(s)
      S. Watanabe, T. Nakayama
    • Organizer
      International Conference on Solid State Devices and materials (SSDM 2019), Nagoya Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] New types of resonant tunneling currents at Si-p/n junctions; Theoretical design2019

    • Author(s)
      S. Cho, T. Nakayama
    • Organizer
      International Conference on Solid State Devices and materials (SSDM 2019), Nagoya Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-principles study of defect properties in radiation-detectable TlBr2019

    • Author(s)
      M.Ishikawa, T.Nakayama, K.Wakita, Y.G.Shim, T.Onodera, N.Mamedov
    • Organizer
      The 46th International Symposium on Compound Semiconductor, Nara Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Why Fermi-level Pinning is broken at some Metal/Ge Interfaces: based on first-principles study of TiN/Ge(001)2018

    • Author(s)
      T. Nakayama, T. Nishimoto
    • Organizer
      9th Int. SiGe Technol. and Device Meeting & 11th Int. Conf. on Silicon Epitaxy and Hetero-structures
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Resonance-enhanced Tunneling Current through Doped Si-p/n Junction; Theoretical Study2018

    • Author(s)
      S. Cho, S. Iizuka, T. Nakayama
    • Organizer
      2018 Int. Conf. on Solid State Devices and Materials
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Origin of Fermi-level depinning at metal/Ge interfaces: first-principles study2018

    • Author(s)
      T. Nishimoto, T. Nakayama
    • Organizer
      14th Int. Conf. Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Metal-atom Penetration into Organic Solids: Difference between σ- and π-orbital Molecular Systems2018

    • Author(s)
      S. Watanabe, T. Nakayama
    • Organizer
      14th Int. Conf. Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-14)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Electronic and optical properties of 2-dimensional incommensurate Tl-based semiconductors: First-principles study on TlInS2 ,TlGaSe2 and TlGaS22018

    • Author(s)
      M. Ishikawa, T. Nakayama, K. Wakita, Y. G. Shim, N. Mamedov
    • Organizer
      34th Int. Conf. Physics of Semiconductors (ICPS2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Physics of Fermi-Level "Unpinning" at Metal/Ge Interfaces; First-Principles View2018

    • Author(s)
      T. Nakayama, T. Nishimoto
    • Organizer
      Americas International Meeting on Electrochemistry and Solid State Science (AiMES 2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Structural and Charging Stability of Metal Nanodot Memory in SiO2; First-Principles Study2018

    • Author(s)
      T. Nakayama, S. Yamazaki, Y. Shiraishi
    • Organizer
      Americas International Meeting on Electrochemistry and Solid State Science (AiMES 2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Metal-atom distribution and its effects on carrier transport in organic semiconductors2018

    • Author(s)
      Y. Tomita, K. Kawabata, T. Nakayama
    • Organizer
      19th Int. Symp.Physics of Semiconductors and Applications (ISPSA 2018)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Metal-atom distribution and its effects on carrier transport in organic semiconductors2018

    • Author(s)
      Y. Tomita, K. Kawabata, T. Nakayama
    • Organizer
      UK Semiconductors 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 金属/半導体・絶縁体界面のショットキーバリアと安定性:gap状態の役割2018

    • Author(s)
      中山隆史
    • Organizer
      日本学術振興会第154委員会 第107回研究会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] TiN/Ge界面のショットキーバリアに関する第一原理計算による検討Ⅱ -乱れた界面のショットキーバリア-2018

    • Author(s)
      西本俊輝、中山隆史
    • Organizer
      第65回応用物理学会 春季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] 金属原子の有機分子膜への侵入過程に関する理論的検討-ペンタセンの場合2018

    • Author(s)
      渡邊駿汰,中山隆史
    • Organizer
      第65回応用物理学会 春季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] 金属/SiO2界面における電場下での金属原子の拡散2018

    • Author(s)
      長澤立樹、浅山佳大、中山隆史
    • Organizer
      第65回応用物理学会 春季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] Metal-atom Ionization and Diffusion under Electric Field around Metal/insulator Interfaces; First-principles View2017

    • Author(s)
      T. Nakayama, Y. Asayama, R. Nagasawa
    • Organizer
      232nd ECS MEETING
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Acceleration of metal-atom diffusion under electric field at metal/insulator interfaces: First principles study2017

    • Author(s)
      R.Nagasawa, Y.Asayama, T.Nakayama
    • Organizer
      2017 Int. Conf. on Solid State Devices and Materials
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principles study of optical properties in incommensurate TlInS2 ,TlGaSe2 and TlGaS22017

    • Author(s)
      M.Ishikawa, T.Nakayama, K.Wakita, Y.G.Shim, N.Mamedov
    • Organizer
      29th Int. Conf. Defects in Semiconductors (ICDS29)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] TiN/Ge界面のショットキーバリアに関する第一原理計算による検討2017

    • Author(s)
      西本俊輝、中山隆史
    • Organizer
      第78回応用物理学会 秋季学術講演会
    • Related Report
      2017 Research-status Report
  • [Presentation] 金属原子の有機SAM膜への侵入過程に関する理論的検討2017

    • Author(s)
      渡邊駿汰,中山隆史
    • Organizer
      第78回応用物理学会 秋季学術講演会
    • Related Report
      2017 Research-status Report
  • [Remarks] 千葉大学理学研究院中山研究室ホームページ

    • URL

      http://phys8.s.chiba-u.ac.jp/nakayamal/index.html

    • Related Report
      2019 Annual Research Report 2018 Research-status Report
  • [Remarks] 千葉大学理学研究院中山研究室ホームページ

    • URL

      http://phys8.s.chiba-u.ac.jp/nakayamal/index/html

    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2022-02-22  

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