熱電相関物性の非平衡量子シミュレーション

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 25104722
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Tokyo University of Science
• Principal Investigator: 山本 貴博 東京理科大学, 工学部, 講師 (30408695)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000); Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
• Keywords: 熱電変換 / 計算科学 / ナノ材料

Outline of Annual Research Achievements

徹底した省エネ・リサイクルを実現するためには、これまで回収が困難とされてきた150℃以下の低温排熱の有効利用が鍵であり、この分野において計算物質科学の果たすべき役割は大きい。本研究では、次の2つの項目：
項目１：原子レベルでの熱電変換シミュレーション手法の開発
項目２：電流と熱流の非平衡複合相関現象の解明・予測
を推進した。今年度のそれぞれの項目に対する研究実績の概要を以下に記す。
項目1では、昨年度に引き続き「非平衡グリーン関数法＋密度汎関数法（NEGF法）」と「波束ダイナミクス法（WPD法）」に基づく熱電変換シミュレーション手法の開発を行った。特に、量子伝導領域から古典伝導領域までの全領域での熱電変換シミュレーションを実行できるようにWPD法を改良した。この方法をカーボンナノチューブに応用した結果、半導体カーボンナノチューブでは（チューブの直径にも依るが）サブ100nmでコヒーレント量子輸送から拡散的（古典的）輸送へとクロスオーバすることが明らかとなった。項目2では、遷移金属ダイカルコゲナイド物質（TMDC）の電流と熱流の非平衡複合相関現象の研究を実施した。その結果、TMDCに円偏光した光を照射すると、磁場を印加することなくネルンスト効果が生じることを発見した。また、2014年に発見されたばかりのフォスフォレン（黒リン単原子層）を伸張することで、フォスフォレンの熱電パワーファクターが変調可能であることを発見した。

Research Progress Status

26年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

26年度が最終年度であるため、記入しない。

Research Products

• [Journal Article] Significant enhancement of the thermoelectric performance of phosphorene through the application of tensile strain (2015)
  • Author(s): Satoru Konabe, Takahiro Yamamoto
  • Journal Title: Applied Phyics Express Volume: 8 Issue: 1 Pages: 015202-015202
  • DOI: 10.7567/apex.8.015202
  • NAID: 210000137361
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] 第一原理シミュレーションによる新規フレキシブル熱電材料の探索 (2015)
  • Author(s): 山本貴博, 小鍋哲
  • Journal Title: 日本熱電学会誌 Volume: 11
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Tuning of the Thermoelectric Properties of One-Dimensional Material Networks by Electric Double Layer Techniques using Ionic liquids (2014)
  • Author(s): Kazuhiro Yanagi, Shouhei Kanda, Yuki Oshima, Yoshimasa Kitamura, Hideki Kawai, Takahiro Yamamoto, Taishi Takenobu, Yusuke Nakai, Yutaka Maniwa
  • Journal Title: Nano Letters Volume: 14 Issue: 11 Pages: 6437-6442
  • DOI: 10.1021/nl502982f
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Alternating current response of carbon nanotubes with randomly distributed impurities (2014)
  • Author(s): Daisuke Hirai, Takahiro Yamamoto and Satoshi Watanabe
  • Journal Title: Appl. Phys. Lett. Volume: 105 Issue: 17 Pages: 173106-173106
  • DOI: 10.1063/1.4900785
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Spin-polarized Currents through a Quantum Dot: Non-Equilibrium Green’s Function Simulations under Hartree Approximation (2014)
  • Author(s): Kenji Sasaoka, Takahiro Yamamoto, and Satoshi Watanabe
  • Journal Title: Jpn. J. Appl. Phys. Volume: 53 Issue: 11 Pages: 115203-115203
  • DOI: 10.7567/jjap.53.115203
  • NAID: 210000144584
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Valley Photothermoelectric Effects in Transition Metal Dichalcogenides (2014)
  • Author(s): Satoru Konabe, Takahiro Yamamoto
  • Journal Title: Physical Review B Volume: 90 Issue: 7 Pages: 075430-075430
  • DOI: 10.1103/physrevb.90.075430
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Anomalous satellite inductive peaks in alternating current response of defective carbon nanotubes (2014)
  • Author(s): Daisuke Hirai, Takahiro Yamamoto and Satoshi Watanabe
  • Journal Title: J. Appl. Phys. Volume: 115 Issue: 17 Pages: 174312-174312
  • DOI: 10.1063/1.4874937
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Thermal Transport and Thermoelectric Properties of Graphene and Related Materials (2014)
  • Author(s): 山本貴博, 小鍋哲
  • Journal Title: Journal of the Vacuum Society of Japan Volume: 57 Issue: 12 Pages: 457-460
  • DOI: 10.3131/jvsj2.57.457
  • NAID: 130004952506
  • ISSN: 1882-2398, 1882-4749
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Asymmetric behavior of current-induced magnetization switching in magnetic tunnel junction: Non-equilibrium first-principles calculations (2014)
  • Author(s): Masaaki Araidai, Takahiro Yamamoto and Kenji Shiraishi
  • Journal Title: Appl. Phys. Express Volume: 7 Issue: 4 Pages: 45202-45202
  • DOI: 10.7567/apex.7.045202
  • NAID: 210000137064
  • Peer Reviewed
• [Journal Article] Conductance fluctuation of edge-disordered graphene nanoribbon: Crossover from diffusive transport to Anderson localization (2014)
  • Author(s): Kengo Takashima and Takahiro Yamamoto
  • Journal Title: Appl. Phys. Lett. Volume: 104 Issue: 9 Pages: 93105-93105
  • DOI: 10.1063/1.4867473
  • Peer Reviewed
• [Journal Article] Giant Seebeck coefficient in semiconducting single-wall carbon nanotube film (2014)
  • Author(s): Yusuke Nakai, Kazuya Honda, Kazuhiro Yanagi, Hiromichi Kataura, Teppei Kato, Takahiro Yamamoto and Yutaka Maniwa
  • Journal Title: Appl. Phys. Express Volume: 7 Issue: 2 Pages: 25103-25103
  • DOI: 10.7567/apex.7.025103
  • NAID: 210000136981
  • Peer Reviewed
• [Journal Article] Non-Equilibrium Thermal Transport Simulation of Conical Carbon Nanofibers (2013)
  • Author(s): Derek Ashley Thomas, Takahiro Yamamoto, Tomofumi Tada, and Satoshi Watanabe
  • Journal Title: Transactions of the Materials Research Society of Japan Volume: 38 Pages: 183-183
  • NAID: 130005004209
  • Peer Reviewed
• [Journal Article] Wave Packet Dynamics Simulation on Electronic Transport in Carbon Nanotubes with Randomly Distributed Impurities (2013)
  • Author(s): Yasuhiro Takada and Takahiro Yamamoto
  • Journal Title: Jpn. J. Appl. Phys. Volume: 52 Issue: 6S Pages: 06GD07-06GD07
  • DOI: 10.7567/jjap.52.06gd07
  • NAID: 210000142345
  • Peer Reviewed
• [Journal Article] Nanostructural Effects on Thermoelectric Power of Graphene Nanoribbons (2013)
  • Author(s): Teppei Kato, Shinji Usui, and Takahiro Yamamoto
  • Journal Title: Jpn. J. Appl. Phys. Volume: 52 Issue: 6S Pages: 06GD05-06GD05
  • DOI: 10.7567/jjap.52.06gd05
  • NAID: 210000142343
  • Peer Reviewed
• [Journal Article] “Wavelet Analysis of Quantum Transient Transport in a Quantum Dot” (2013)
  • Author(s): Kenji Sasaoka, Takahiro Yamamoto, and Satoshi Watanabe
  • Journal Title: Appl. Phys. Lett. Volume: 102 Issue: 23 Pages: 2331071-4
  • DOI: 10.1063/1.4811247
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] SWCNTフィルムの熱電物性：半導体型・金属型混合の効果 (2015)
  • Author(s): 林大介, 中井 祐介, 客野遥, 柳和宏, 宮田耕充, 真庭豊, 山本貴博
  • Organizer: 第62回応用物理学会秋季学術講演会
  • Place of Presentation: 神奈川県平塚市（東海大・湘南キャンパス）
  • Year and Date: 2015-03-13
• [Presentation] Crossover between Localization and Delocalization in Edge-Disordered Graphene Nanoribbons (2015)
  • Author(s): Kengo Takashima, Takahiro Yamamoto
  • Organizer: 第48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 伊藤国際学術研究センター 伊藤謝恩ホール
  • Year and Date: 2015-02-21
• [Presentation] カーボンナノチューブ薄膜の熱電特性：シミュレーションとデバイス動作特性 (2014)
  • Author(s): 加藤哲平、臼井信志、山本貴博
  • Organizer: 第35回 日本熱物性シンポジウム
  • Place of Presentation: 東京、東京工業大学（大岡山キャンパス）
  • Year and Date: 2014-11-24
• [Presentation] G-mode modulation of graphene by mechanical strain (2014)
  • Author(s): Kento Tada, Takahiro Yamamoto
  • Organizer: The 17th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Yonsei University, Seoul, Korea
  • Year and Date: 2014-11-04
• [Presentation] Quantum Transport in Disordered Graphene Nanoribbons with Randomly Distributed Edge Vacancies (2014)
  • Author(s): Kengo Takashima, Takahiro Yamamoto
  • Organizer: The 17th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Yonsei University, Seoul, Korea
  • Year and Date: 2014-11-04
• [Presentation] Electronic Structure of Graphene Nanomeshs with Triangular Nanoholes (2014)
  • Author(s): Hiromu Fujii, Kengo Takashima, Takahiro Yamamoto
  • Organizer: The 17th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Yonsei University, Seoul, Korea
  • Year and Date: 2014-11-03
• [Presentation] Anomalous Photo-thermoelectric Effects in Transition Metal Dichalcogenides (2014)
  • Author(s): Satoru Konabe, Takahiro Yamamoto
  • Organizer: The 6th International Conference on Recent Progress in Graphene Research (RPGR2014)
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2014-09-25
• [Presentation] Computational Simulation on Coherent Electronic Transport in Edge-Disordered Graphene Nanoribbons (2014)
  • Author(s): Kengo Takashima, Hiromu Fujii, Takahiro Yamamoto
  • Organizer: The 6th International Conference on Recent Progress in Graphene Research (RPGR2014)
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2014-09-25
• [Presentation] Photo-induced anomalous Nernst effects in transition metal dichalcogenides (2014)
  • Author(s): Satoru Konabe, Takahiro Yamamoto
  • Organizer: 第75回 応用物理学会秋季学術講演会 JSAP-OSA Joint Symposia
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2014-09-17
• [Presentation] 電気二重層キャリア注入による半導体型単層カーボンナノチューブの熱電物性の制御 (2014)
  • Author(s): 柳和宏，河合英輝，神田翔平，大島侑己，北村典雅，山本貴博，中井祐介，真庭豊
  • Organizer: 日本物理学会 2014年秋季大会
  • Place of Presentation: 愛知県春日井市 中部大学春日井キャンパス
  • Year and Date: 2014-09-07
• [Presentation] 遷移金属ダイカルコゲナイドにおけるバレーネルンスト効果 (2014)
  • Author(s): 小鍋哲、山本貴博
  • Organizer: 日本物理学会 2014年秋季大会
  • Place of Presentation: 愛知県春日井市 中部大学春日井キャンパス
  • Year and Date: 2014-09-07
• [Presentation] Photo-Induced Anomalous Nernst Effects in Transition Metal Dichalcogenides (2014)
  • Author(s): 小鍋哲、山本貴博
  • Organizer: 第47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: 名古屋大学、名古屋
  • Year and Date: 2014-09-05
• [Presentation] Heat-Transport and Thermoelectric Properties of Carbon Nanotubes (2014)
  • Author(s): 山本貴博
  • Organizer: 第47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: 名古屋大学、名古屋
  • Year and Date: 2014-09-04
  • Invited
• [Presentation] Seebeck coefficient of carbon-nanotube thin-films (2014)
  • Author(s): Teppei Kato, Shinji Usui, Takahiro Yamamoto
  • Organizer: IUMRS-ICA 2014
  • Place of Presentation: Fukuoka University, Fukuoka, Japan
  • Year and Date: 2014-08-26
• [Presentation] Edge-Vacancy Effect on Electronic Transport in Narrow Graphene Nanoribbons (2014)
  • Author(s): Kengo Takashima, Hiromu Fujii, Takahiro Yamamoto
  • Organizer: IUMRS-ICA 2014
  • Place of Presentation: Fukuoka University, Fukuoka, Japan
  • Year and Date: 2014-08-26
• [Presentation] Coherent Electronic Transport in Edge-Disordered Graphene Nanoribbons (2014)
  • Author(s): Kengo Takashima, Hiromu Fujii, Takahiro Yamamoto
  • Organizer: The 6th IEEE International Nanoelectronics Conference (IEEE INEC 2014)
  • Place of Presentation: Hokkaido University, Sapporo, Japan
  • Year and Date: 2014-07-30
• [Presentation] Development of New Simulation Method for Thermoelectric Responses of Large Scale Systems and Its Applications (2014)
  • Author(s): Yukihiro Takada, Takahiro Yamamoto
  • Organizer: The 8th US-Japan Joint Seminar on Nanoscale Transport Phenomena
  • Place of Presentation: Chaminade Resort, Santa Cruz, CA
  • Year and Date: 2014-07-14
• [Presentation] Thermoelectric Power of Carbon-Nanotube Bucky Paper: Simulation and Experiment (2014)
  • Author(s): Kato Teppei, Shinji Usui, Takahiro Yamamoto
  • Organizer: The 8th US-Japan Joint Seminar on Nanoscale Transport Phenomena
  • Place of Presentation: Chaminade Resort, Santa Cruz, CA
  • Year and Date: 2014-07-14
• [Presentation] Edge-Vacancy Effect on Electronic Transport in Narrow Graphene Nanoribbons (2014)
  • Author(s): Kengo Takashima, Hiromu Fujii, Takahiro Yamamoto
  • Organizer: QuantumHagen
  • Place of Presentation: Copenhagen, Denmark
  • Year and Date: 2014-07-01
• [Presentation] トポロジカル線欠陥をもつナノカーボン構造上での電子波束ダイナミクスシミュレーション
  • Author(s): 高田幸宏、山本貴博
  • Organizer: 「コンピューティクスに依る物質デザイン：複合相関と非平衡ダイナミクス」平成25年度 第2回研究会
  • Place of Presentation: 東京大学・本郷キャンパス
• [Presentation] グラフェンナノリボンの量子輸送特性へのエッジラフネスの影響
  • Author(s): 高島健吾、藤井宏武、山本貴博
  • Organizer: 「コンピューティクスに依る物質デザイン：複合相関と非平衡ダイナミクス」平成25年度 第2回研究会
  • Place of Presentation: 東京大学・本郷キャンパス
• [Presentation] 半導体グラフェンナノリボンの電子輸送におけるエッジラフネス効果
  • Author(s): 高島 健悟, 藤井 宏武, 山本 貴博
  • Organizer: 第46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 伊藤国際学術研究センター 伊藤謝恩ホール
• [Presentation] グラフェンの熱物性と熱電素子の可能性
  • Author(s): 山本貴博
  • Organizer: 2013年真空・表面科学合同講演会
  • Place of Presentation: 茨城県つくば市・つくば国際会議場
  • Invited
• [Presentation] Ab-initio Study on Thermoelectric Power of CNT-thin Film
  • Author(s): T. Kato, S. Usui and T. Yamamoto
  • Organizer: 26th International Microprocesses and Nanotechnology Conference
  • Place of Presentation: Royton Sapporo, Hokkaido, Japan
• [Presentation] Wave-Packet Dynamics Simulation on Electronic Transport in Carbon Nanotubes with Topological Line Defects
  • Author(s): Y. Takada, T. Yamamoto
  • Organizer: 26th International Microprocesses and Nanotechnology Conference
  • Place of Presentation: Royton Sapporo, Hokkaido, Japan
• [Presentation] Non-equilibrium Green's Function Simulations of Non-steady Current under Hartree Approximation
  • Author(s): K. Sasaoka, T. Yamamoto and S. Watanabe
  • Organizer: 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures
  • Place of Presentation: Tsukuba International Congress Center, Tsukuba, Japan
• [Presentation] Thermoelectric property simulations of conical carbon nanofibers
  • Author(s): D.A. Thomas, T. Yamamoto, T. Tada and S. Watanabe
  • Organizer: 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures
  • Place of Presentation: Tsukuba International Congress Center, Tsukuba, Japan
• [Presentation] Simulation Study on Thermoelectric Properties of Carbon Nanostructure
  • Author(s): Takahiro Yamamoto
  • Organizer: 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures
  • Place of Presentation: Tsukuba International Congress Center, Tsukuba, Japan
  • Invited
• [Presentation] グラフェンの熱物性における面内歪みの影響
  • Author(s): 船谷宜嗣，山本貴博，小川真人，相馬聡文
  • Organizer: 日本物理学会 2013年秋季大会
  • Place of Presentation: 徳島大学、徳島市
• [Presentation] 磁気抵抗メモリの電流誘起磁化スイッチングに関する第一原理計算
  • Author(s): 洗平昌晃，山本貴博，白石賢二
  • Organizer: 日本物理学会 2013年秋季大会
  • Place of Presentation: 徳島大学、徳島市
• [Presentation] Impurity Strength Dependence on Electronic Transport in Single-Walled Carbon Nanotubes
  • Author(s): Yukihiro Takada, Takahiro Yamamoto
  • Organizer: 2013 JSAP-MRS Joint Symposia
  • Place of Presentation: 同志社大学、京都
• [Presentation] DFT Study on Thermoelectric Power of SWNT Buckypapers
  • Author(s): Teppei Kato, Shinji Usui, Takahiro Yamamoto
  • Organizer: 2013 JSAP-MRS Joint Symposia
  • Place of Presentation: 同志社大学、京都
• [Presentation] Edge-Disorder effect on Electronic Transort in Graphene Nanoribbons
  • Author(s): Kengo Takashima, Yukihiro Takada, Takahiro Yamamoto
  • Organizer: 2013 JSAP-MRS Joint Symposia
  • Place of Presentation: 同志社大学、京都
• [Presentation] Influence of Randomly Distributed Impurities on Electronic Transport in Carbon Nanotubes: Wave-Packet Dynamics Simulation
  • Author(s): Yukihiro Takada, Takahiro Yamamoto
  • Organizer: 19th International Vacuum Congress
  • Place of Presentation: Paris, France
• [Presentation] First-Principles Study on Current-Induced Magnetization Switching in Magnetic Tunnel Junctions
  • Author(s): Masaaki Araidai, Takahiro Yamamoto, Kenji Shiraishi
  • Organizer: 19th International Vacuum Congress
  • Place of Presentation: Paris, France
• [Presentation] Computational Simulation on Electronic Transport in Edge-Disordered Graphene Nanoribbons
  • Author(s): Kengo Takashima, Takahiro Yamamoto
  • Organizer: 19th International Vacuum Congress
  • Place of Presentation: Paris, France
• [Presentation] ナノカーボン物質の熱電物性シミュレーション
  • Author(s): 山本貴博
  • Organizer: 日本熱電学会 第17 回研究会「新しい概念・設計思想に基づく熱電機能の発現・性能向上へのアプローチ
  • Place of Presentation: 東京都港区、国立大学法人北陸先端科学技術大学院大学 東京サテライト
  • Invited
• [Presentation] First-Principles Simulation on Thermoelectric Properties of Carbon Nanotube Thin Films
  • Author(s): Teppei Kato, Shinji Usui, Takahiro Yamamoto
  • Organizer: The 32nd International Conference on Thermoelectrics
  • Place of Presentation: 神戸市、兵庫県
• [Presentation] Simulation on thermoelectric power of SWNT buckypapers
  • Author(s): Teppei Kato, Shinji Usui, Takahiro Yamamoto
  • Organizer: The Fourteenth International Conference on the Science and Application of Nanotubes
  • Place of Presentation: Aalto University, Espoo, Finland
• [Presentation] Impurity Effects on Electronic Transport in Carbon Nanotubes: Wave Packet Dynamics Simulation
  • Author(s): Yukihiro Takada, Takahiro Yamamoto
  • Organizer: The Fourteenth International Conference on the Science and Application of Nanotubes
  • Place of Presentation: Aalto University, Espoo, Finland
• [Presentation] Numerical Simulation of Thermal Transport in Carbon Nanofibers
  • Author(s): Derek Ashley Thomas, Takahiro Yamamoto, Tomofumi Tada, Satoshi Watanabe
  • Organizer: MRS 2013 Spring Meeting
  • Place of Presentation: San Francisco, USA
• [Book] 基礎からの量子力学 (2013)
  • Author(s): 上村洸、山本貴博
  • Total Pages: 388
  • Publisher: 裳華房
• [Patent(Industrial Property Rights)] 黒リン単原子膜、熱電材料、及び熱電変換素子 (2014)
  • Inventor(s): 山本貴博
  • Industrial Property Rights Holder: 山本貴博
  • Industrial Property Rights Type: 特許
  • Filing Date: 2014-10-10