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Precise prediction of nonradiative processes from triplet state for molecular solids

Research Project

Project/Area Number 21H02011
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 35030:Organic functional materials-related
Research InstitutionThe University of Electro-Communications

Principal Investigator

Hirata Shuzo  電気通信大学, 大学院情報理工学研究科, 准教授 (20552227)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2023: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2022: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2021: ¥12,090,000 (Direct Cost: ¥9,300,000、Indirect Cost: ¥2,790,000)
Keywords量子化学計算 / 振動 / りん光 / 三重項励起状態 / スピン軌道相互作用 / 遷移双極子 / 蓄光 / 無輻射遷移 / 室温りん光 / 無輻射失活 / 遷移双極子モーメント / マテリアルズインフォマティクス / 三重項失活 / 計算科学 / 三重項励起子 / 熱失活 / 項間交差 / 非放射失活
Outline of Research at the Start

室温での三重項状態からの失活過程の抑制は三重項のエネルギーを発光や光電変換過程で有効的に活用していく上で重要である。本研究では分散系および凝集系共役分子固体の室温三重項失活速度の推定法を構築する。室温の三重項失活過程を分子振動由来の非放射遷移速度[knr(RT)]と分子間エネルギー移動をトリガーとした失活速度[kq(RT)]の2つを実験的に分離する。knr(RT)の実験値に対しては、振動スピン軌道相互作用とフランクコンドン因子を加味した計算法を提案し相関性がよくなる計算条件を見出す。kq(RT)の実験値に対しては、分子間の三重項励起子拡散を計算し実験値と相関性がよくなる計算条件を見出す。

Outline of Final Research Achievements

Previous calculation procedures have not well works to predict the radiation rate (kp) and the radiationless rate (knr) from the lowest triplet excited state (T1). Here we proposed dynamic calculation procedure to well predict kp and knr values for a variety of conjugated structures. Values calculated by our proposed dynamic method had a linear relationship with optically measured values for kp as well as knr in a variety of conjugated structures. The dynamic calculations of kp and knr clarified that out-of-plane vibrational distortions of heteroatom in π-fused structures and symmetry breaking vibrations selectively enhance kp without large increase of knr. The dynamic prediction of knr is useful for clarify intermolecular triplet quenching rate relating electron transfer process from T1 as well.

Academic Significance and Societal Importance of the Research Achievements

本研究の学術的意義はさまざまな分子骨格に対して三重項からの輻射遷移と非輻射遷移の両者を初めて論理的に議論できるツールを構築した点にある。本手法は長波長域の高収率の長寿命室温りん光を示す分子の実現していく上でも役立つツールとなる。また、三重項の失活過程は複雑で、非輻射遷移だけでなく、分子間電子移動過程を含む励起子拡散や電荷分離なども含まれ、それらは太陽電池や光触媒の性能の向上に重要な役割を果たす因子である。本結果は、三重項非輻射失活を予測できることで、それ以外の分子間電子移動過程を含む励起子拡散や電荷分離過程を定量化することができるという点において、社会的な意義を有するものである。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Annual Research Report
  • 2021 Annual Research Report
  • Research Products

    (32 results)

All 2024 2023 2022 2021

All Journal Article (13 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 13 results,  Open Access: 5 results) Presentation (16 results) (of which Int'l Joint Research: 5 results,  Invited: 4 results) Book (2 results) Patent(Industrial Property Rights) (1 results)

  • [Journal Article] Symmetry-Breaking Triplet Excited State Enhances Red Afterglow Enabling Ubiquitous Afterglow Readout2024

    • Author(s)
      Bahadur Sk, Shuzo Hirata
    • Journal Title

      Advanced Science

      Volume: 11 Issue: 14 Pages: 2308897-2308897

    • DOI

      10.1002/advs.202308897

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] High‐Resolution Afterglow Patterning Using Cooperative Vapo‐ and Photo‐Stimulation2023

    • Author(s)
      Kikuya Hayashi, Shuzo Hirata*
    • Journal Title

      Small

      Volume: 20 Issue: 16 Pages: 2308103-2308103

    • DOI

      10.1002/smll.202308103

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Continuous Condensed Triplet Accumulation for Irradiance‐Induced Anticounterfeit Afterglow2023

    • Author(s)
      Ende Hopsah Badriyah, Kikuya Hayashi, Bahadur Sk, Rina Takano, Takayuki Ishida, Shuzo Hirata*
    • Journal Title

      Advanced Science

      Volume: 10 Issue: 36 Pages: 2304374-2304374

    • DOI

      10.1002/advs.202304374

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Photoinduced Triplet Depletion Allowing Higher-Resolution Afterglow2023

    • Author(s)
      Kikuya Hayashi, keiki Fukumoto, Shuzo Hirata
    • Journal Title

      ACS Materials Letters

      Volume: 5 Issue: 6 Pages: 1649-1655

    • DOI

      10.1021/acsmaterialslett.3c00263

    • Related Report
      2023 Annual Research Report 2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Foster resonance energy transfer involving the triplet state2023

    • Author(s)
      Bahadur Sk, Shuzo Hirata*
    • Journal Title

      Chemical Communications

      Volume: 59 Issue: 44 Pages: 6643-6659

    • DOI

      10.1039/d3cc00748k

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Role of Carbonyl Distortions Facilitating Persistent Room-Temperature Phosphorescence2023

    • Author(s)
      Shuzo Hirata*, Takuya Kamatsuki
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 127 Issue: 7 Pages: 3861-3871

    • DOI

      10.1021/acs.jpcc.2c08691

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Selective Triplet-Singlet Forster-Resonance Energy Transfer for Bright Red Afterglow Emission2023

    • Author(s)
      Bahadur Sk, Rana Tsuru, Kikuya Hayashi, Shuzo Hirata*
    • Journal Title

      Advanced Functional Materials

      Volume: 33 Issue: 11 Pages: 2211604-2211604

    • DOI

      10.1002/adfm.202211604

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Enhanced Red Persistent Room-Temperature Phosphorescence Induced by Orthogonal Structure Disruption during Electronic Relaxation2022

    • Author(s)
      Kei Fukasawa, Yuma Sugawara, Rana Tsuru, Takashi Yamashita, Shuzo Hirata*
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 13 Issue: 33 Pages: 7788-7796

    • DOI

      10.1021/acs.jpclett.2c01878

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Editorial: Metal-Free Room-Temperature Phosphorescence2022

    • Author(s)
      Shuzo Hirata*, Sebastian Reineke*, Abhijit Patra*, Wan Zhang Yuan*
    • Journal Title

      Frontiers in Chemistry

      Volume: 10 Pages: 1025674-1025674

    • DOI

      10.3389/fchem.2022.1025674

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A Rational Key of Triplet Afterglow Sensitizer Allowing Bright Long-Wavelength Afterglow Room-Temperature Emission2022

    • Author(s)
      Kikuya Hayashi, Kei Fukasawa, Takashi Yamashita, Shuzo Hirata*
    • Journal Title

      Chemistry of Materials

      Volume: 34 Issue: 4 Pages: 1627-1637

    • DOI

      10.1021/acs.chemmater.1c03688

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular physics of persistent room-temperature phosphorescence and long-lived triplet excitons2022

    • Author(s)
      Shuzo Hirata*
    • Journal Title

      Applied Physics Reivews

      Volume: 9 Issue: 1 Pages: 011304-011304

    • DOI

      10.1063/5.0066613

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Thermo-Reversible Persistent Phosphorescence Modulation Reveals the Large Contribution Made by Rigidity to the Suppression of Endothermic Intermolecular Triplet Quenching2021

    • Author(s)
      Tomoya Kusama, Shuzo Hirata*
    • Journal Title

      Frontiers in Chemistry

      Volume: 7 Pages: 788577-788577

    • DOI

      10.3389/fchem.2021.788577

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Key of Suppressed Triplet Nonradiative Transition-Dependent Chemical Backbone for Spatial Self-Tunable Afterglow2021

    • Author(s)
      Indranil Bhattacharjee, Kikuya Hayashi, Shuzo Hirata*
    • Journal Title

      JACS Au

      Volume: 1 Issue: 7 Pages: 945-954

    • DOI

      10.1021/jacsau.1c00132

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] Photoinduced Triplet Depletion Allowing Higher-Resolution Afterglow2024

    • Author(s)
      Kikuya Hayashi, Shuzo Hirata
    • Organizer
      SPIE Photonics West 2024
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] High-resolution afterglow imaging using efficient long-lived room-temperature phosphorescence2024

    • Author(s)
      Shuzo Hirata
    • Organizer
      SPIE Photonics West 2024
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 協働刺激による高スピードアフターグロー光パターニングと 高解像アフターグロー読み出し2023

    • Author(s)
      平田 修造, 林 希久也
    • Organizer
      第72回高分子討論会
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] High-resolution afterglow patterning using cooperative vapo- and photo-chemical reactions2023

    • Author(s)
      Kikuya Hayashi, Shuzo Hirata
    • Organizer
      2023年光化学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] 高輝度アフターグロー発光に向けた高濃度三重項蓄積挙動2023

    • Author(s)
      平田 修造, Badriyah Ende Hopsah, 林 希久也, Sk Bahadur
    • Organizer
      2023年光化学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] Role of molecular vibrations and distortions facilitating persistent room-temperature phosphorescence2023

    • Author(s)
      Shuzo Hirata
    • Organizer
      CEMS Topical Meeting on Chemistry of pi-Conjugated Materials
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] Symmetry-breaking triplet excited state allowing enhanced red afterglow room-temperature phosphorescence2023

    • Author(s)
      Bahadur Sk, Shuzo Hirata
    • Organizer
      The 31st International Conference on Photochemistry (ICP2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Extended conjugation of a phosphorus substituent contributing to enhanced room-temperature phosphorescence2023

    • Author(s)
      Rana, Tsuru, Bahadur Sk, Shuzo Hirata
    • Organizer
      The 31st International Conference on Photochemistry (ICP2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Photoinduced Triplet Depletion Allowing Higher-Resolution Afterglow2023

    • Author(s)
      Kikuya Hayashi, Shuzo Hirata
    • Organizer
      The 31st International Conference on Photochemistry (ICP2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 絶縁高分子中における有機分子の三重項失活挙動の考察2023

    • Author(s)
      釜付 卓弥, 平田 修造
    • Organizer
      日本化学会第103回春季年会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 長寿命室温りん光の高解像化を可能とする光誘起三重項消滅機構の研究2023

    • Author(s)
      林 希久也, 福本 恵紀, 平田 修造
    • Organizer
      日本化学会第103回春季年会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Excited state science of N-fused ring allowing selective and efficient triplet-singlet resonance energy transfer for bright red afterglow emission2022

    • Author(s)
      Bahadur Sk, Shuzo Hirata
    • Organizer
      Annual Meeting on Photochemistry 2022
    • Related Report
      2022 Annual Research Report
  • [Presentation] 計算科学を活用した戦略的長波長長寿命室温りん光材料の開発2022

    • Author(s)
      平田修造
    • Organizer
      第71回高分子討論会
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 分子固体ホストの相状態の違いを利用した分子間熱活性三重項消光因子の考察2022

    • Author(s)
      草間 智也, 平田 修造
    • Organizer
      日本化学会 第102春季年会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 分子固体ホストの相状態の違いを利用した分子間熱活性三重項消光因子の考察2021

    • Author(s)
      草間 智也, 平田 修造
    • Organizer
      日本化学会 第102春季年会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Key factor facilitating triplet-singlet resonance energy transfer for efficient red afterglow emission2021

    • Author(s)
      Kikuya Hayashi, Kei Fukasawa, Takashi Yamashita, Shuzo Hirata
    • Organizer
      Web Annual Meeting on Photochemistry
    • Related Report
      2021 Annual Research Report
  • [Book] 超分子アニュアルレビュー ホストゲスト有機分子結晶からの 高輝度室温りん光と高解像アフターグロー2024

    • Author(s)
      平田修造
    • Total Pages
      2
    • Publisher
      公益社団法人 高分子学会 超分子研究会
    • Related Report
      2023 Annual Research Report
  • [Book] 化学工業:高輝度長寿命室温りん光の高解像空間変調媒体への応用2021

    • Author(s)
      平田修造
    • Total Pages
      6
    • Publisher
      化学工業社
    • Related Report
      2021 Annual Research Report
  • [Patent(Industrial Property Rights)] 蓄光材料、蓄光粒子、分散液、及び表示媒体2024

    • Inventor(s)
      平田修造, 上田朔也, 林希久也ら
    • Industrial Property Rights Holder
      平田修造, 上田朔也, 林希久也ら
    • Industrial Property Rights Type
      特許
    • Industrial Property Number
      2024-054822
    • Filing Date
      2024
    • Related Report
      2023 Annual Research Report

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Published: 2021-04-28   Modified: 2025-01-30  

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