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Inter-layer interaction and electron transport in new atomi-layered matters

Research Project

Project/Area Number 16K05412
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Condensed matter physics I
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Nakanishi Takeshi  国立研究開発法人産業技術総合研究所, 材料・化学領域, ラボ長 (00301771)

Co-Investigator(Kenkyū-buntansha) 宮本 良之  国立研究開発法人産業技術総合研究所, 材料・化学領域, 上級主任研究員 (70500784)
Project Period (FY) 2016-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2016: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywordsグラフェン / カーボンナノチューブ / 有効質量理論 / 時間依存密度汎関数法 / シリセン / 第一原理計算 / 原子層材料 / 電子状態計算 / 第一原理分子動力学計算 / トポロジカル絶縁体 / 物性理論 / ナノ材料 / 半導体物性
Outline of Final Research Achievements

The inter-layer interaction between atomic layer materials is studied by first-principles calculation and effective-mass approximation. We have shown the structure and electronic states of atomic layer materials such as flattend carbon nanotubes, bilayer gallium nitride, graphene, and silicene. In particular, we show the most stable structure peculiar to bilayer gallium nitride with buckling. We constructed a theory of higher-order topological phase by introducing interlayer interaction between two-dimensional higher-order topological insulators with chiral symmetry as a variable parameter, and newly proposed a three-dimensional higher-order topological semimetallic phase.

Academic Significance and Societal Importance of the Research Achievements

2層ガリウムナイトライド原子層については歪を加えることでバンドギャップが間接遷移から直接遷移型に変化することもわかり、ナノデバイス材料としての応用が期待される。数学により予言されていた特に対称性を前提としない新しい3次元高次トポロジカル絶縁体について、2次元高次トポロジカル絶縁体の層間相互作用を変えることによる相変化として理解した。さらにシリセンの化学修飾を調べ、分子センサーや分子吸蔵材料への応用が期待される成果を得た。また紫外光照射によりテラヘルツシグナル発信する小型のグラフェンナノリボンデバイスを提案した。

Report

(5 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (59 results)

All 2019 2018 2017 2016 Other

All Int'l Joint Research (8 results) Journal Article (11 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 11 results,  Open Access: 3 results,  Acknowledgement Compliant: 2 results) Presentation (40 results) (of which Int'l Joint Research: 21 results,  Invited: 10 results)

  • [Int'l Joint Research] Universidad del Pais Vasco(スペイン)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Max Planck Institute(ドイツ)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Sichuan University(中国)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] RMiT University(オーストラリア)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Universidad del Pais Vasco(Spain)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Max Planck Institute(Germany)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Sichuan University(China)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] RMiT University(Australia)

    • Related Report
      2017 Research-status Report
  • [Journal Article] Second-order topological phases protected by chiral symmetry2019

    • Author(s)
      Okugawa Ryo、Hayashi Shin、Nakanishi Takeshi
    • Journal Title

      Physical Review B

      Volume: 100 Issue: 23 Pages: 205302-205302

    • DOI

      10.1103/physrevb.100.235302

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio simulation of laser-induced water decomposition close to carbon nanotubes2019

    • Author(s)
      Miyamoto Yoshiyuki、Zhang Hong、Cheng Xinlu、Rubio Angel
    • Journal Title

      Physical Review B

      Volume: 99 Issue: 16 Pages: 165424-165424

    • DOI

      10.1103/physrevb.99.165424

    • Related Report
      2019 Annual Research Report 2018 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect2019

    • Author(s)
      Yayama Tomoe、Lu Anh Khoa Augustin、Morishita Tetsuya、Nakanishi Takeshi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 58 Issue: SC Pages: SCCB35-SCCB35

    • DOI

      10.7567/1347-4065/ab06b2

    • NAID

      210000156200

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Uncovering New Buckled Structures of Bilayer GaN: A First-Principles Study2018

    • Author(s)
      Augustin Lu Anh Khoa、Yayama Tomoe、Morishita Tetsuya、Spencer Michelle J. S.、Nakanishi Takeshi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 3 Pages: 1939-1947

    • DOI

      10.1021/acs.jpcc.8b09973

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Electron dynamics on gold surfaces driven by short laser pulses2018

    • Author(s)
      Miyamoto Yoshiyuki
    • Journal Title

      The European Physical Journal B

      Volume: 91 Issue: 10 Pages: 228-228

    • DOI

      10.1140/epjb/e2018-90091-y

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-princinples study of two-dimensional bulayer GaN: structure, electronic properties and temperature effect2018

    • Author(s)
      Yayama Tomoe、Augustin Lu Anh Khoa、Morishita Tetsuya、Nakanishi Takeshi
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 印刷中

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Chemical modification of group IV graphene analogs2018

    • Author(s)
      Nakano Hideyuki、Tetsuka Hiroyuki、Spencer Michelle J. S.、Morishita Tetsuya
    • Journal Title

      Science and Technology of Advanced Materials

      Volume: 19 Issue: 1 Pages: 76-100

    • DOI

      10.1080/14686996.2017.1422224

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory2017

    • Author(s)
      Miyamoto Yoshiyuki、Zhang Hong、Cheng Xinlu、Rubio Angel
    • Journal Title

      Physical Review B

      Volume: 96 Issue: 11 Pages: 115451-115451

    • DOI

      10.1103/physrevb.96.115451

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Detection of coherent electron dynamics in benzene and polycyclic aromatic hydrocarbons by two antiphase pulses: An ab initio study2017

    • Author(s)
      Zhang Hong、Miyamoto Yoshiyuki、Cheng Xinlu
    • Journal Title

      Applied Physics Letetrs

      Volume: 111 Issue: 25 Pages: 253301-253301

    • DOI

      10.1063/1.4998634

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Boundary conditions at closed edge of bilayer graphene and energy bands of collapsed nanotubes2016

    • Author(s)
      Takeshi Nakanishi and Tsuneya Ando
    • Journal Title

      Physical Review B

      Volume: 94 Issue: 15 Pages: 155401-155401

    • DOI

      10.1103/physrevb.94.155401

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T-XN2 (X = S, Se, and Te)2016

    • Author(s)
      Ja-He Lin, Hong Zhang, Xinlu Cheng, Yoshiyuki Miyamoto
    • Journal Title

      Physical Review B

      Volume: 94 Issue: 19 Pages: 195404-195404

    • DOI

      10.1103/physrevb.94.195404

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] Hinge shape and electronic states in higher-order topological insulator2019

    • Author(s)
      Takeshi Nakanishi
    • Organizer
      AIMR Workshop on Quantum Materials and Spintronics: Spin, Topology and Superconductivity
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nanotubes as laser-field enhancer useful for water decomposition: A TDDFT study2019

    • Author(s)
      Y. Miyamoto, H. Zhang, X. Cheng, and A. Rubio
    • Organizer
      NT19
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] カイラル対称性に保護された高次トポロジカル相2019

    • Author(s)
      奥川亮, 林 晋, 中西 毅
    • Organizer
      第13回 物性科学領域横断研究会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Second-order topological phases protected by chiral symmetry without crystal symmetry2019

    • Author(s)
      Ryo Okugawa, Shin Hayashi, and Takeshi Nakanishi
    • Organizer
      New Trends in Topological Insulators 2019, Variety and universality of bulk-edge correspondence 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Second-order topological phases realized by chiral symmetry2019

    • Author(s)
      Ryo Okugawa, Shin Hayashi, and Takeshi Nakanishi
    • Organizer
      Materials Research Meething 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] カイラル対称性に由来する高次トポロジカル相2019

    • Author(s)
      奥川亮, 林 晋, 中西 毅
    • Organizer
      日本物理学会 2019年秋季大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ARPESに対するセミパラメトリックベイズ的スペクトル分解2019

    • Author(s)
      徳田 悟, 相馬 清吾, 高橋 隆, 佐藤 宇史,中西 毅
    • Organizer
      日本物理学会 2019年秋季大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Uncovering new stable structures of H-passivated bilayer GaN2019

    • Author(s)
      Lu Anh Khoa Augustin、屋山巴、森下徹也、中西毅
    • Organizer
      第 33 回分子シミュレーション討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] On bilayer GaN: New stable structures and impact of hydrogen passivation2019

    • Author(s)
      Lu Anh Khoa Augustin、屋山巴、森下徹也、中西毅
    • Organizer
      Recent Progress in Graphene Research (RPGR)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] van der Waals基板上の二次元III族窒化物の安定構造と電子状態2019

    • Author(s)
      屋山巴、Lu Anh Khoa Augustin、森下徹也、中西毅
    • Organizer
      第80回応用物理学会秋季大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Study of 2D GaN: New bilayer structures displaying buckling and their properties2019

    • Author(s)
      A. K. A. Lu, T. Yayama, T. Morishita, T. Nakanishi,
    • Organizer
      Computational Sciences Workshop 2019 (CSW2019)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 第一原理分子動力学法による2次元GaNの新規構造探索2019

    • Author(s)
      屋山巴、A. K. A. Lu、森下徹也、中西毅、
    • Organizer
      応用物理学会春季大会
    • Related Report
      2018 Research-status Report
  • [Presentation] Logarithmic mean-force dynamics and its extension: polygonal silicene formation on the Al(111) surface2019

    • Author(s)
      T. Morishita
    • Organizer
      Computational Sciences Workshop 2019 (CSW2019)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] TDDFT approach on laser field enhancement by carbon nanotube and photo-decomposition of water2019

    • Author(s)
      H. Zhang, Y. Miyamoto, X. Cheng, A. Rubio
    • Organizer
      APS March Meeting
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] ベイズ推定に基づくスペクトル分解:その数理とARPESへの展開2018

    • Author(s)
      徳田 悟 , 相馬 清吾, 佐藤 宇史, 高橋 隆, 中西 毅
    • Organizer
      統計数理研究所・東北大学流体科学研究所・材料科学高等研究所合同ワークショップ
    • Related Report
      2018 Research-status Report
  • [Presentation] New Buckled Structures of Bilayer GaN and their Properties2018

    • Author(s)
      A. K. A. Lu, T. Yayama, T. Morishita, T. Nakanishi,
    • Organizer
      2018 International Conference on Solid State Deivces and Materials
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Higher-order topological insulators and protected corner states2018

    • Author(s)
      井村 健一郎, 吉村 幸徳, 林 晋, 中西 毅
    • Organizer
      第3回研究会 科研基盤S「トポロジカル相でのバルク・エッジ対応の多様性と普遍性:固体物理を越えて分野横断へ」
    • Related Report
      2018 Research-status Report
  • [Presentation] トポロジカルにまもられたコーナー状態のシステム形状変形に対する頑強性2018

    • Author(s)
      吉村 幸徳, 林 晋, 井村 健一郎, 中西 毅
    • Organizer
      日本物理学会2018年秋季大会
    • Related Report
      2018 Research-status Report
  • [Presentation] ARPESによって観測されるディラックギャップのベイズ推定2018

    • Author(s)
      徳田 悟 , 相馬 清吾, 佐藤 宇史, 高橋 隆, 中西 毅
    • Organizer
      第1回計測インフォマティクス研究会
    • Related Report
      2018 Research-status Report
  • [Presentation] First-principles molecular dynamics study of two-dimensional bilayer GaN2018

    • Author(s)
      T. Yayama, A. K. A. Lu, T. Morishita, T. Nakanishi,
    • Organizer
      International Workshop on Nitride Semiconductors 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 第一原理分子動力学法による2次元GaNの安定構造の探索2018

    • Author(s)
      屋山 巴, Lu Anh Khoa Augustin, 森下 徹也, 中西 毅
    • Organizer
      分子シミュレーション討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Uncovering new structures of bilayer GaN and their properties2018

    • Author(s)
      Lu Anh Khoa Augustin, 屋山 巴, 森下 徹也, 中西 毅
    • Organizer
      分子シミュレーション討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Enhanced Laser Field by Planar and Curved Graphitic Materials Applied for Water Decomposition: A TDDFT Study2018

    • Author(s)
      Y. Miyamoto, H. Zhang, X. Cheng, A. Rubio
    • Organizer
      NT18、International Conf. on science and application of nanotubes and low-dimensional materials
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Effective-mass theory of inter-layer interaction in bi-layer graphene and collapsed carbon nanotubes2018

    • Author(s)
      T. Nakanishi
    • Organizer
      14th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2018)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] ARPESに対するベイズ的スペクトル分解:バンド分散のモデル選択2018

    • Author(s)
      徳田;悟,相馬;清吾,佐藤;宇史,高橋;隆,中西 毅
    • Organizer
      日本物理学会 第73回年次大会
    • Related Report
      2017 Research-status Report
  • [Presentation] トポロジカルにまもられたコーナー状態とシステム形状依存性について2018

    • Author(s)
      吉村 幸徳, 林 晋, 中西 毅
    • Organizer
      日本物理学会 第73回年次大会
    • Related Report
      2017 Research-status Report
  • [Presentation] 多極子トポロジカル絶縁体・ポンプ系とコーナー状態/不変量2018

    • Author(s)
      井村 健一郎, 吉村 幸徳, 林 晋, 中西 毅
    • Organizer
      日本物理学会 第73回年次大会
    • Related Report
      2017 Research-status Report
  • [Presentation] Laser-induced water decomposition near 2D sheets studied by TDDFT2018

    • Author(s)
      Y. Miyamoto, H. Zhang, X. Cheng, A. Rubio
    • Organizer
      APS March Meeting
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] First-principle study of electronic properties of double-layer silicene2017

    • Author(s)
      T. Morishita
    • Organizer
      Computational Science Workshop 2017
    • Place of Presentation
      湘南国際村センター, 神奈川県葉山町
    • Year and Date
      2017-03-06
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Enhancement of laser-induced water decomposition by 2D sheets studied by first-principles simulations II2017

    • Author(s)
      宮本良之
    • Organizer
      第52回フラーレンナノチューブグラフェン総合シンポジウム
    • Place of Presentation
      東京大学伊藤謝恩ホール、東京都文京区
    • Year and Date
      2017-03-01
    • Related Report
      2016 Research-status Report
  • [Presentation] Application of real-time TDDFT approach on ultra-fast phenomena in condensed matters2017

    • Author(s)
      Y. Miyamoto
    • Organizer
      Telluride School on Time Dependent Density Functional Theory
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Structural diversity of silicene2017

    • Author(s)
      Tetsuya Morishita
    • Organizer
      International Workshop on Computational Nanotechnology (IWCN2017)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] CaSi_2_F_x_化合物内の2層シリセンの構造多形2017

    • Author(s)
      森下 徹也、Michelle Spencer、中野 秀之、八百川 律子
    • Organizer
      日本物理学会秋季大会
    • Related Report
      2017 Research-status Report
  • [Presentation] Comparison of electronic and photo-chemical properties of carbon nanotube and graphene studied by TDDFT simulations2016

    • Author(s)
      Y. Miyamoto
    • Organizer
      2016-CNT25 INTERNATIONAL SYMPOSIUM ON CARBON NANOTUBE
    • Place of Presentation
      東京工業大学、東京都大田区
    • Year and Date
      2016-11-15
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 複数レプリカを用いた対数平均力ダイナミクスによる自由エネルギー計算2016

    • Author(s)
      森下 徹也、米澤康滋、伊藤篤史
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      金沢大学、石川県金沢市
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] Electronic states of collapsed carbon nanotubes: Displaced bilayer graphene with closed edges2016

    • Author(s)
      Takeshi Nakanishi and T. Ando
    • Organizer
      NT16 The Seventeenth International Conference on the Science and Application of Nanotubes
    • Place of Presentation
      The University of Vienna, Vienna, Austria
    • Year and Date
      2016-08-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Theory for UV to THZ light conversion using graphene nano-ribbons2016

    • Author(s)
      Y. Miyamoto
    • Organizer
      NT16 The Seventeenth International Conference on the Science and Application of Nanotubes
    • Place of Presentation
      The University of Vienna, Vienna, Austria
    • Year and Date
      2016-08-07
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Microscopic mechanism of the oxidation of silicene on Ag(111)2016

    • Author(s)
      T. Morishita
    • Organizer
      International Conference on Pure and Applied Chemistry 2016: 2D symposium
    • Place of Presentation
      Sofitel Mauritius, Flic en Flac, Mauritius
    • Year and Date
      2016-07-18
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Effective-mass theory for collapsed carbon nanotubes and bilayer graphene with closed edges2016

    • Author(s)
      Takeshi Nakanishi
    • Organizer
      CCTN16: 11th International Symposium on Computational Challenges and Tools for Nanotubes
    • Place of Presentation
      The University of Vienna, Vienna, Austria
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Logarithmic mean-force dynamics (LogMFD) for sampling rare events and free-energy reconstruction2016

    • Author(s)
      森下徹也
    • Organizer
      理研QBiCセミナー
    • Place of Presentation
      理研QBiC、埼玉県和光市
    • Related Report
      2016 Research-status Report
    • Invited

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Published: 2016-04-21   Modified: 2021-02-19  

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