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Study on the Mechanism of Electron and Hole Transport in Organic Light-Emitting Diodes and Material Design for Novel Materials

Research Project

Project/Area Number 20550163
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Functional materials/Devices
Research InstitutionKyoto University

Principal Investigator

SATO Tohru  Kyoto University, 大学院・工学研究科, 准教授 (70303865)

Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2010: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2009: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2008: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords有機EL / キャリア輸送 / 振電相互作用 / 電子-フォノン相互作用 / 非平衡Green関数理論 / 輸送現象 / 量子化学 / 電子-格子相互作用
Research Abstract

Vibronic coupling constants of the carrier-transporting molecules employed in organic light-emitting diodes are evaluated using the molecular orbital and density functional methods. The results are analyzed on the basis of a concept of vibronic coupling density. They suggest that it is possible to suppress vibronic coupling for electron-density difference to be localized on atoms and to be symmetrically distributed. This design principle can lead us to carrier-transporting molecules with high mobility and low power consumption. In addition, it is shown that electron-hole or electron-electron interactions play crucial role in electron-density differences. Based on the design principle, novel hole- and electron-transporting molecules are proposed. Calculations of their vibronic couplings and non-equilibrium Green's function indicate that they are expected as a highly-efficient carrier-transporting molecule.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (57 results)

All 2011 2010 2009 2008

All Journal Article (20 results) (of which Peer Reviewed: 18 results) Presentation (32 results) Book (3 results) Patent(Industrial Property Rights) (2 results)

  • [Journal Article] Vibronic Interactions in Hole-Transporting Molecules : An Interplay with Electron-Hole Interactions2011

    • Author(s)
      Tohru Sato, Katsuyuki Shizu, Keisuke Uegaito, Naoya Iwahara, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Chem.Phys.Lett. 507

      Pages: 151-156

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Design of a Hole-Transporting Molecule : Hexaaza[1<sub>6</sub>]parabiphenyloph ane2011

    • Author(s)
      Katsuyuki Shizu Tohru Sato, Akihiro Ito, Hironori Kaji, Kazuyoshi Tanaka
    • Journal Title

      J.Mater.Chem. 21

      Pages: 6375-6382

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Coupling Density Analysis for Free-Base Porphin Cation2011

    • Author(s)
      Katsuyuki Shizu Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Chem.Phys.Lett.

      Volume: 505 Pages: 42-46

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Design of a Hole-Transporting Molecule : Hexaaza[1<sub>6</sub>]parabiphenylophane2011

    • Author(s)
      Katsuyuki Shizu Tohru Sato, Akihiro Ito, Hironori Kaji, Kazuyoshi Tanaka
    • Journal Title

      J.Mater.Chem.

      Volume: 21 Pages: 6375-6382

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Interactions in Hole-Transporting Molecules : An Interplay with Electron-Hole Interactions2011

    • Author(s)
      Tohru Sato, Katsuyuki Shizu ; Keisuke Uegaito ; Naoya Iwahara ; Kazuyoshi Tanaka ; Hironori Kaji
    • Journal Title

      Chem.Phys.Lett.

      Volume: 507 Pages: 151-156

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Boron-Containing Molecule as an Efficient Electron-Transporting Material with Low-Power Consumption2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Appl.Phys.Lett. 97

      Pages: 1421111-3

    • NAID

      120003386598

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Inelastic Electron Tunneling Spectra and Vibronic Coupling Density Analysis of 2,5-Dimercapto-1,3,4-thiadiazole and Tetrathiafulvalene Dithiol2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Nanoscale 2

      Pages: 2186-2194

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Coupling Density Analysis of Hole-Transporting Materials : Electron-Density Difference in DFT and HF Methods2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Organic Electronics 11

      Pages: 1277-1287

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Reduced Vibronic Coupling Density and Its Application to Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF)2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Chem.Phys.Lett. 491

      Pages: 65-71

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Coupling Density Analysis for alpha-Oligothiophene Cations : A New Insight for Polaronic Defects2010

    • Author(s)
      Katsuyuki Shizu,Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Chem.Phys. 369

      Pages: 108-121

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Vibration Interactions in Triphenylamine Cation : Why Are Triphenylamine-Based Molecules Good Hole-Transport Materials?2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Chem.Phys.Lett. 486

      Pages: 130-136

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] 振電相互作用密度に基づくキャリア輸送材料の分子設計2010

    • Author(s)
      佐藤徹
    • Journal Title

      日本化学会情報化学部会Web誌CICSJ Bulletin 27(5)

      Pages: 131-135

    • NAID

      130000156392

    • Related Report
      2010 Final Research Report
  • [Journal Article] A Boron-Containing Molecule as an Efficient Electron-Transporting Material with Low-Power Consumption2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Appl.Phys.Lett.

      Volume: 97

    • NAID

      120003386598

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Vibration Interactions in Triphenylamine Cation : Why Are Triphenylamine-Based Molecules Good Hole-Transport Materials?2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Chem. Phys. Lett. 486

      Pages: 130-136

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Coupling Density Analysis for alpha-Oligothiophene Cations : A New Insight for Polaronic Defects2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Chem. Phys. 369

      Pages: 108-121

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reduced Vibronic Coupling Density and Its Application to Bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF)2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka
    • Journal Title

      Chem. Phys. Lett. 491

      Pages: 65-71

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic Coupling Density Analysis of Hole-Transporting Materials : Electron-Density Difference in DFT and HF Methods2010

    • Author(s)
      Katsuyuki Shizu, Tohru Sato, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Organic Electronics (印刷中)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 振電相互作用密度に基づくキャリア輸送材料の分子設計"2010

    • Author(s)
      佐藤徹
    • Journal Title

      日本化学会情報化学部会Web誌CICSJ Bulletin 27

      Pages: 131-135

    • NAID

      130000156392

    • Related Report
      2009 Annual Research Report
  • [Journal Article] Electron-vibration interactions in carrier transport material : Vibronic coupling density analysis in TPD2008

    • Author(s)
      Tohru Sato, Katsuyuki Shizu, Takako Kuga, Kazuyoshi Tanaka, Hironori Kaji
    • Journal Title

      Chem.Phys.Lett. 458

      Pages: 152-156

    • NAID

      120001750136

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-vibration interactions in carrier-transport material : vibronic coupling density analysis in TPD2008

    • Author(s)
      Tohru Sato, Katsuyuki Shizu, Takako Kuga, Kazuyoshi Tanaka
    • Journal Title

      Chem. Phys. Lett. 458

      Pages: 152-156

    • NAID

      120001750136

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] 振電相互作用密度に基づく高性能電荷輸送材料の理論設計2011

    • Author(s)
      志津功将、佐藤徹、伊藤彰浩、田中一義、梶弘典
    • Organizer
      第58回応用物理学関係連合講演会
    • Place of Presentation
      神奈川工科大学,厚木市
    • Related Report
      2010 Final Research Report
  • [Presentation] 有機EL素子の新規電子輸送材料の分子設計2010

    • Author(s)
      佐藤徹、志津功将、田中一義、梶弘典
    • Organizer
      第8回福井センターシンポジウム
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2010-12-03
    • Related Report
      2010 Annual Research Report
  • [Presentation] Alq3の励起状態における振電相互作用密度解析:構造異性と振電相互作用2010

    • Author(s)
      上島基之, 佐藤徹, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第11回例会
    • Place of Presentation
      名古屋大学,名古屋市
    • Related Report
      2010 Final Research Report
  • [Presentation] 電子輸送材料Alq3ならびに3TPYMBにおける振電相互作用の理論解析2010

    • Author(s)
      志津功将、佐藤徹、田中一義、梶弘典
    • Organizer
      有機EL討論会第10回例会
    • Place of Presentation
      日本科学未来館,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] Vibronic coupling density analysis2010

    • Author(s)
      Tohru Sato [招待講演]
    • Organizer
      20th International Symposium on the Jahn-Teller Effect
    • Place of Presentation
      University of Fribourg Campus Perolles II, Fribourg, Switzerland
    • Related Report
      2010 Final Research Report
  • [Presentation] 電子輸送材料Alq3ならびに3TPYMBにおける振電相互作用の理論解析2010

    • Author(s)
      志津功将、佐藤徹、田中正一義、梶弘典
    • Organizer
      有機EL討論会第10回例会
    • Place of Presentation
      日本科学未来館みらいCANホール
    • Related Report
      2010 Annual Research Report
  • [Presentation] Vibronic coupling density analysis2010

    • Author(s)
      Tohru Sato
    • Organizer
      20th International Symposium on the Jahn-Teller Effect
    • Place of Presentation
      University of Fribourg Campus Perolles II, Fribourg, Switzerland(招待講演)
    • Related Report
      2010 Annual Research Report
  • [Presentation] Alq3の励起状態における振電相互作用密度解析:構造異性と振電相互作用2010

    • Author(s)
      上島基之, 佐藤徹, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第11回例会
    • Place of Presentation
      名古屋大学 豊田講堂
    • Related Report
      2010 Annual Research Report
  • [Presentation] 有機EL素子のキャリア輸送材料における振電相互作用2009

    • Author(s)
      佐藤徹, 志津功将, 上垣内啓介, 久我香子, 田中一義, 梶弘典
    • Organizer
      第56回応用物理学関係連合講演会
    • Place of Presentation
      筑波大学筑波キャンパス
    • Year and Date
      2009-03-31
    • Related Report
      2008 Annual Research Report
  • [Presentation] 振電相互作用密度解析による電子輸送材料の分子設計2009

    • Author(s)
      志津功将, 佐藤徹, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第9回例会
    • Place of Presentation
      京都大学宇治キャンパス,宇治市
    • Related Report
      2010 Final Research Report
  • [Presentation] オリゴアセンにおける振電相互作用2009

    • Author(s)
      志津功将、佐藤徹、田中一義
    • Organizer
      第3回分子科学討論会2009名古屋
    • Place of Presentation
      名古屋大学東山キャンパス,名古屋市
    • Related Report
      2010 Final Research Report
  • [Presentation] Vibronic coupling density analysis and its applications2009

    • Author(s)
      Tohru Sato[招待講演]
    • Organizer
      The 3rd Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry
    • Place of Presentation
      Bratislava, Slovak
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] Vibronic coupling density analysis2009

    • Author(s)
      Tohru Sato, Ken Tokunaga, Naoya Iwahara, Katsuyuki Shizu, Motoyuki Uejima, Kazuyoshi Tanaka
    • Organizer
      13th International Congress of Quantum Chemistry
    • Place of Presentation
      Helsinki, Finland
    • Related Report
      2010 Final Research Report 2009 Annual Research Report
  • [Presentation] オリゴチオフェンにおけるポーラロン形成2009

    • Author(s)
      志津功将, 佐藤徹, 田中一義
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京大学本郷キャンパス,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] ホール輸送材料における振電相互作用と軌道緩和2009

    • Author(s)
      佐藤徹, 上垣内啓介, 志津功将, 岩原直也, 田中一義, 梶弘典
    • Organizer
      第12回理論化学討論会
    • Place of Presentation
      東京大学本郷キャンパス,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] 芳香族アミンにおける振電相互作用と電子-ホール相互作用2009

    • Author(s)
      佐藤徹, 志津功将, 上垣内啓介, 岩原直也, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第8回例会
    • Place of Presentation
      日本科学未来館,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] 有機EL素子のキャリア輸送材料における振電相互作用2009

    • Author(s)
      佐藤徹, 志津功将, 上垣内啓介, 久我香子, 田中一義, 梶弘典
    • Organizer
      第56回応用物理学関係連合講演会
    • Place of Presentation
      筑波大学筑波キャンパス,つくば市
    • Related Report
      2010 Final Research Report
  • [Presentation] 電荷分布とJahn-Teller相互作用2009

    • Author(s)
      ○佐藤徹, 岩原直也, 田中一義
    • Organizer
      日本コンピュータ化学会2009年春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Related Report
      2009 Annual Research Report
  • [Presentation] ホール輸送材料における振電相互作用と軌道緩和2009

    • Author(s)
      佐藤徹, 上垣内啓介, 志津功将, 岩原直也, 田中一義, 梶弘典
    • Organizer
      第12回 理論化学討論会
    • Place of Presentation
      東京大学本郷キャンパス 武田先端知ビル 武田ホール
    • Related Report
      2009 Annual Research Report
  • [Presentation] オリゴチオフェンにおけるポーラロン形成2009

    • Author(s)
      志津功将, 佐藤徹, 田中一義
    • Organizer
      第12回 理論化学討論会
    • Place of Presentation
      東京大学本郷キャンパス 武田先端知ビル 武田ホール
    • Related Report
      2009 Annual Research Report
  • [Presentation] 芳香族アミンにおける振電相互作用と電子-ホール相互作用2009

    • Author(s)
      佐藤徹, 志津功将, 上垣内啓介, 岩原直也, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第8回例会
    • Place of Presentation
      日本科学未来館(7階)みらいCANホール
    • Related Report
      2009 Annual Research Report
  • [Presentation] オリゴアセンにおける振電相互作用2009

    • Author(s)
      志津功将, 佐藤徹, 田中一義
    • Organizer
      第3回分子科学討論会2009名古屋
    • Place of Presentation
      名古屋大学東山キャンパス
    • Related Report
      2009 Annual Research Report
  • [Presentation] 振電相互作用密度解析による電子輸送材料の分子設計2009

    • Author(s)
      志津功将, 佐藤徹, 田中一義, 梶弘典
    • Organizer
      有機EL討論会 第9回例会
    • Place of Presentation
      京都大学 宇治キャンパスおうばくプラザ
    • Related Report
      2009 Annual Research Report
  • [Presentation] Alq3における振電相互作用とJahn-Teller効果2008

    • Author(s)
      佐藤徹, 志津功将, 岩原直也, 田中一義, 梶弘典
    • Organizer
      有機EL討論会第7回例会
    • Place of Presentation
      金沢市文化ホール
    • Year and Date
      2008-11-20
    • Related Report
      2008 Annual Research Report
  • [Presentation] 芳香族アミンにおける振電相互作用とホール輸送特性2008

    • Author(s)
      志津功将, 佐藤徹, 久我香子, 田中一義, 梶弘典
    • Organizer
      有機EL討論会第6回例会
    • Place of Presentation
      日本科学未来館
    • Year and Date
      2008-06-13
    • Related Report
      2008 Annual Research Report
  • [Presentation] ホール輸送材料における振電相互作用と材料設計2008

    • Author(s)
      佐藤徹, 志津功将, 久我香子, 田中一義, 梶弘典
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Year and Date
      2008-05-22
    • Related Report
      2008 Annual Research Report
  • [Presentation] Alq3における振電相互作用とJahn-Teller効果2008

    • Author(s)
      佐藤徹、志津功将、岩原直也、田中一義、梶弘典
    • Organizer
      有機EL討論会第7回例会
    • Place of Presentation
      金沢市文化ホール,金沢市
    • Related Report
      2010 Final Research Report
  • [Presentation] 振電相互作用密度とその応用2008

    • Author(s)
      佐藤徹、徳永健、志津功将、田中一義
    • Organizer
      日本コンピュータ化学会2008秋季年会
    • Place of Presentation
      高知大学,高知市
    • Related Report
      2010 Final Research Report
  • [Presentation] 単分子電気伝導における分子内振電相互作用2008

    • Author(s)
      志津功将、佐藤徹、田中一義
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡国際会議場,福岡市
    • Related Report
      2010 Final Research Report
  • [Presentation] 芳香族アミンにおける振電相互作用とホール輸送特性2008

    • Author(s)
      志津功将、佐藤徹、久我香子、田中一義、梶弘典
    • Organizer
      有機EL討論会第6回例会
    • Place of Presentation
      日本科学未来館,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] ホール輸送材料における振電相互作用と材料設計2008

    • Author(s)
      佐藤徹、志津功将、久我香子、田中一義、梶弘典
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス,東京都
    • Related Report
      2010 Final Research Report
  • [Presentation] オリゴチオフェンのカチオン状態における構造変形と振電相互作用2008

    • Author(s)
      志津功将、佐藤徹、田中一義
    • Organizer
      日本コンピュータ化学会2008春季年会
    • Place of Presentation
      東京工業大学大岡山キャンパス,東京都
    • Related Report
      2010 Final Research Report
  • [Book] "Vibronic coupling constant and vibronic coupling density" in "The Jahn-Teller Effect : Fundamentals and Implications for Physics and Chemistry"(Springer Series in Chemical Physics)(97)(H.Koeppel, H.Barentzen, and D.R.Yarkony (Eds))2009

    • Author(s)
      Tohru Sato, Ken Tokunaga, Naoya Iwahara, Katsuyuki Shizu, Kazuyoshi Tanaka
    • Publisher
      Springer-Verlag, Heidelberg and Berlin
    • Related Report
      2010 Final Research Report
  • [Book] The Jahn-Teller Effect : Fundamentals and Implications for Physics and Chemistry (H. Koeppel, H. Barentzen, and D. R. Yarkony (Eds))2009

    • Author(s)
      Tohru Sato, Ken Tokunaga, Naoya Iwahara, Katsuyuki Shizu, Kazuyoshi Tanaka
    • Total Pages
      30
    • Publisher
      Springer-Verlag
    • Related Report
      2009 Annual Research Report
  • [Book] "Vibronic coupling constant and vibronic coupling density", in "THEJAHN-TELLER EFFECT-ADVANCES and PERSPECTIVES"2009

    • Author(s)
      Tohru Sato, Ken Tokunaga, Naoya Iwahara, Katsuyuki Shizu
    • Total Pages
      31
    • Publisher
      Springer-Verlag
    • Related Report
      2008 Annual Research Report
  • [Patent(Industrial Property Rights)] 新規な環状化合物、電子輸送材料および有機エレクトロルミネッセンス素子2011

    • Inventor(s)
      佐藤徹、志津功将、俣野善博、田中一義、梶弘典
    • Industrial Property Rights Holder
      京都大学、九州大学
    • Industrial Property Number
      2011-048725
    • Filing Date
      2011-03-07
    • Related Report
      2010 Final Research Report
  • [Patent(Industrial Property Rights)] 新規な環状化合物、電子輸送材料および有機エレクトロルミネッセンス素子2011

    • Inventor(s)
      佐藤徹、志津功将、俣野善博、出中一義、梶弘典
    • Industrial Property Rights Holder
      京都大学、九州大学
    • Industrial Property Number
      2011-048725
    • Filing Date
      2011-03-07
    • Related Report
      2010 Annual Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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