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Theoretical studies on mechanism of thermally activated delayed fluorescence and desing for novel emitting molecules to develop next-generation organic light-emitting diodes

Research Project

Project/Area Number 24550210
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Functional materials/Devices
Research InstitutionKyoto University

Principal Investigator

SATO Tohru  京都大学, 工学(系)研究科(研究院), 准教授 (70303865)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2013: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2012: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Keywords有機EL / 振電相互作用 / 熱活性型遅延蛍光 / フラーレン / ポルフィリン / スピン-軌道相互作用 / 電気双極子遷移 / 無輻射遷移 / 点群 / ヤーン・テラー効果 / 国際研究者交流 / ベルギー
Outline of Final Research Achievements

Thermally activated delayed fluorescence (TADF) has been expected as a next generation emitting-mechanism of organic light-emitting diodes. Donor-acceptor systems have been reported as TADF molecules. However, it is known that non donor-acceptor systems such as C60 and Sn porphins exhibit TADF. We theoretically investigated the emitting mechanism of the non-donor-acceptor molecules to establish a novel design principle for emitting molecules. We found that the selection rules of electric dipole transition and spin-orbit coupling play crucial roles in these systems. In this mechanism, reverse intersystem crossing occurs via triplet excited state higher than T1. We call this TADF symmetry-controlled TADF. Furthermore, the energy gap can be negative. This electronic structure is called inverted singlet-triplet (iST) structure. We obtain a design principle for these novel mechanism. Based on the design principle, we succeeded in designing novel emitting molecules with the iST structure.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (25 results)

All 2015 2014 2013 2012

All Journal Article (15 results) (of which Peer Reviewed: 15 results,  Acknowledgement Compliant: 3 results) Presentation (10 results) (of which Invited: 8 results)

  • [Journal Article] Reactivity of Endohedral Metallofullerene La$_{2}$@C$_{80}$ in Nucleophilic and Electrophilic Attacks: Vibronic Coupling Density Approach2015

    • Author(s)
      Naoki Haruta Tohru Sato Kazuyoshi Tanaka
    • Journal Title

      J. Org. Chem.

      Volume: 80 Issue: 1 Pages: 141-147

    • DOI

      10.1021/jo502208t

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Strategy for Designing Electron Donors for Thermally Activated Delayed Fluorescence Emitters2015

    • Author(s)
      K. Shizu, H. Tanaka, M. Uejima, T. Sato, K. Tanaka, H. Kaji, C. Adachi
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 119 Issue: 3 Pages: 1291-1297

    • DOI

      10.1021/jp511061t

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reactivity Index for Diels-Alder Cycloadditions to Large Polycyclic Aromatic Hydrocarbons Using Vibronic Coupling Density2015

    • Author(s)
      Naoki Haruta Tohru Sato Kazuyoshi Tanaka
    • Journal Title

      Tetrahedron Lett.

      Volume: 56 Issue: 4 Pages: 590-594

    • DOI

      10.1016/j.tetlet.2014.12.027

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Enhanced electroluminescence from a thermally activated delayed-fluorescence emitter by suppressing nonradiative decay2015

    • Author(s)
      Katsuyuki Shizu Motoyuki Uejima Hiroko Nakamura Tohru Sato Kazuyoshi Tanaka Hironori Kaji Chihaya Adachi
    • Journal Title

      Phys. Rev. Appl.

      Volume: 3 Issue: 1 Pages: 0140011-7

    • DOI

      10.1103/physrevapplied.3.014001

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Low-Lying Electronic States in Bismuth Trimer Bi3 as Revealed by Laser Induced NIR Emission Spectroscopy in Solid Ne2014

    • Author(s)
      T.Wakabayashi, Y.Wada, K.Nakajima, Y.Morisawa, S.Kuma, Y.Miyamoto, N.Sasao, M.Yoshimura, T.Sato, K.Kawaguchi
    • Journal Title

      J.Phys.Chem.A

      Volume: 119 Issue: 11 Pages: 2644-2650

    • DOI

      10.1021/jp509714f

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A Light-Emitting Mechanism for Organic Light-Emitting Diodes: Molecular Design for Inverted Singlet-Triplet Structure and Symmetry-Controlled Thermally Activated Delayed Fluorescence2014

    • Author(s)
      Tohru Sato Motoyuki Uejima Kazuyoshi Tanaka Hironori Kaji Chihaya Adachi
    • Journal Title

      J. Mater. Chem. C

      Volume: 3 Issue: 4 Pages: 870-878

    • DOI

      10.1039/c4tc02320j

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Fluorescent Triphenylamine Derivative: Theoretical Design Based on Reduced Vibronic Coupling2014

    • Author(s)
      Yuichiro Kameoka, Masashi Uebe, Akihiro Ito, Tohru Sato, and Kazuyoshi Tanaka
    • Journal Title

      Chemical Physics Letters

      Volume: 615 Pages: 44-49

    • DOI

      10.1016/j.cplett.2014.10.004

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Regioselectivity in multiple cycloadditions to fullerene C$_{60}$: vibronic coupling density analysis2014

    • Author(s)
      Naoki Haruta Tohru Sato Kazuyoshi Tanaka
    • Journal Title

      Tetrahedron

      Volume: 70 Issue: 21 Pages: 3510-3513

    • DOI

      10.1016/j.tet.2014.03.046

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Yield in Blue-Emitting Anthracene Derivatives: Vibronic Coupling Density and Transition Dipole Moment Density2014

    • Author(s)
      M. Uejima, T. Sato, D. Yokoyama, K. Tanaka, J. -W. Park
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 16 Issue: 27 Pages: 14244-14256

    • DOI

      10.1039/c4cp01428f

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Designed Fluorescent Anthracene Derivative: Theory, Calculation, Synthesis, and Characterization2014

    • Author(s)
      Motoyuki Uejima Tohru Sato Masahiro Detani Atsushi Wakamiya Furitsu Suzuki Hajime Suzuki Tatsuya Fukushima Kazuyoshi Tanaka Yasujiro Murata Chihaya Adachi Hironori Kaji
    • Journal Title

      Chem. Phys. Lett.

      Volume: 602 Pages: 80-83

    • DOI

      10.1016/j.cplett.2014.04.017

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pseudo Jahn-Teller Origin of Distortion in [6]Cycloparaphenylene2014

    • Author(s)
      uichiro Kameoka Tohru Sato Takahiko Kouyama Kazuyoshi Tanaka Tatsuhisa Kato
    • Journal Title

      Chem. Phys. Lett.

      Volume: 598 Pages: 69-74

    • DOI

      10.1016/j.cplett.2014.02.060

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Enhancement of Fluorescence in Anthracene by Chlorination: Vibronic Coupling and Transition Dipole Moment Density Analysis2014

    • Author(s)
      Motoyuki Uejima Tohru Sato Kazuyoshi Tanaka Hironori Kaji
    • Journal Title

      Chem. Phys.

      Volume: 430 Pages: 47-55

    • DOI

      10.1016/j.chemphys.2013.12.015

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Jahn-Teller Instability of Icosahedral [W@Au$_{12}$]$^-$2014

    • Author(s)
      Tohru Sato Erwin Lijnen Arnout Ceulemans
    • Journal Title

      J. Chem. Theo. Comput.

      Volume: 10 Issue: 2 Pages: 613-622

    • DOI

      10.1021/ct400985u

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Delayed Fluorescence Behaviors of Macrocyclic Aminopyridine Components: Azacalix[3](2,6)pyridine and its linear type2014

    • Author(s)
      Natsuko Uchida Tohru Sato Junpei Kuwabara Yoshinobu Nishimura Takaki Kanbara
    • Journal Title

      Chem. Lett.

      Volume: 43 Issue: 4 Pages: 459-461

    • DOI

      10.1246/cl.131037

    • NAID

      130004868041

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibronic coupling density and related concepts2013

    • Author(s)
      T. Sato, M. Uejima, N. Iwahara, N. Haruta, K. Shizu and K. Tanaka
    • Journal Title

      J. Phys.: Conf. Ser.

      Volume: 428 Pages: 0120101-19

    • DOI

      10.1088/1742-6596/428/1/012010

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Presentation] 対称性を利用したOLED発光分子の理論設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      大阪府立大学工学部電子物理工学科講演会
    • Place of Presentation
      大阪府立大学工学部電子物理工学科
    • Year and Date
      2014-12-24
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 振電相互作用制御による発光分子の理論設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      神戸大学第9回協定講座シンポジウム 計算生物学と材料科学の融合III
    • Place of Presentation
      神戸大学
    • Year and Date
      2014-12-22
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 振電相互作用制御による発光分子の設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      長崎大学工学部化学物質工学セミナー
    • Place of Presentation
      長崎大学工学部
    • Year and Date
      2014-12-10
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Molecular design for light-emitting molecules based on reduced vibronic couplings2014

    • Author(s)
      Tohru Sato
    • Organizer
      6th Asian Conference on Organic Electronics (A-COE 2014)
    • Place of Presentation
      National Cheng Kung University, Tainan, Taiwan
    • Year and Date
      2014-11-27 – 2014-11-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 次世代有機EL 素子への応用を指向したTADF 現象の解明と分子設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      第19回有機EL討論会例会
    • Place of Presentation
      沖縄県市町村自治会
    • Year and Date
      2014-11-27 – 2014-11-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 振電相互作用制御の抑制による発光分子の理論設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      三重大学CUTEシンポジウム
    • Place of Presentation
      三重大学
    • Year and Date
      2014-10-31
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Regioselectivity in Chemical Reactions: Vibronic Coupling Density as a Reactivity Index2014

    • Author(s)
      Tohru Sato
    • Organizer
      XXIInd International Symposium on the Jahn-Teller Effect (JT2014)
    • Place of Presentation
      Graz University of Technology, Graz, Austria
    • Year and Date
      2014-08-19 – 2014-08-22
    • Related Report
      2014 Annual Research Report
  • [Presentation] 振電相互作用制御による発光分子の理論設計2014

    • Author(s)
      佐藤 徹
    • Organizer
      大阪府立大学21世紀科学研究機構分子エレクトロニックデバイス研究所特別講演会
    • Place of Presentation
      大阪府立大学 難波サテライト I-siteなんば 大阪
    • Year and Date
      2014-07-04
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] A Negative Singlet-­Triplet Energy Gap: Theoretical Design for Inverted Singlet-­Triplet Structure and Symmetry‐Controlled Thermally Activated Delayed Fluorescence2014

    • Author(s)
      佐藤 徹
    • Organizer
      TADF International Workshop
    • Place of Presentation
      ACROS 福岡
    • Related Report
      2013 Research-status Report
  • [Presentation] Vibronic coupling density and related concepts2012

    • Author(s)
      Tohru Sato
    • Organizer
      XXIst International Symposium on the Jahn-Teller Effect
    • Place of Presentation
      筑波大学
    • Related Report
      2012 Research-status Report
    • Invited

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Published: 2013-05-31   Modified: 2019-07-29  

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