IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v15y2024i1d10.1038_s41467-024-49069-4.html
   My bibliography  Save this article

Quantitative prediction of rate constants and its application to organic emitters

Author

Listed:
  • Katsuyuki Shizu

    (Kyoto University)

  • Hironori Kaji

    (Kyoto University)

Abstract

Many phenomena in nature consist of multiple elementary processes. If we can predict all the rate constants of respective processes quantitatively, we can comprehensively predict and understand various phenomena. Here, we report that it is possible to quantitatively predict all related rate constants and quantum yields without conducting experiments, using multiple-resonance thermally activated delayed fluorescence (MR–TADF) as an example. MR–TADFs are excellent emitters because of its narrow emission, high luminescence efficiency, and chemical stability, but they have one drawback: slow reverse intersystem crossing (RISC), leading to efficiency roll-off and reduced device lifetime. Here, we show a quantum chemical calculation method for quantitatively obtaining all the rate constants and quantum yields. This study reveals a strategy to improve RISC without compromising other important factors: radiative decay rate constants, photoluminescence quantum yields, and emission linewidths. Our method can be applied in a wide range of research fields, providing comprehensive understanding of the mechanism including the time evolution of excitons.

Suggested Citation

  • Katsuyuki Shizu & Hironori Kaji, 2024. "Quantitative prediction of rate constants and its application to organic emitters," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-49069-4
    DOI: 10.1038/s41467-024-49069-4
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-024-49069-4
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-024-49069-4?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    References listed on IDEAS

    as
    1. Anton Pershin & David Hall & Vincent Lemaur & Juan-Carlos Sancho-Garcia & Luca Muccioli & Eli Zysman-Colman & David Beljonne & Yoann Olivier, 2019. "Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules," Nature Communications, Nature, vol. 10(1), pages 1-5, December.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Jianyu Zhang & Yujie Tu & Hanchen Shen & Jacky W. Y. Lam & Jianwei Sun & Haoke Zhang & Ben Zhong Tang, 2023. "Regulating the proximity effect of heterocycle-containing AIEgens," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    2. Ying-Chun Cheng & Xun Tang & Kai Wang & Xin Xiong & Xiao-Chun Fan & Shulin Luo & Rajat Walia & Yue Xie & Tao Zhang & Dandan Zhang & Jia Yu & Xian-Kai Chen & Chihaya Adachi & Xiao-Hong Zhang, 2024. "Efficient, narrow-band, and stable electroluminescence from organoboron-nitrogen-carbonyl emitter," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
    3. Junyuan Liu & Yunhui Zhu & Taiju Tsuboi & Chao Deng & Weiwei Lou & Dan Wang & Tiangeng Liu & Qisheng Zhang, 2022. "Toward a BT.2020 green emitter through a combined multiple resonance effect and multi-lock strategy," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    4. Alexander J. Gillett & Claire Tonnelé & Giacomo Londi & Gaetano Ricci & Manon Catherin & Darcy M. L. Unson & David Casanova & Frédéric Castet & Yoann Olivier & Weimin M. Chen & Elena Zaborova & Emrys , 2021. "Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    5. Junki Ochi & Yuki Yamasaki & Kojiro Tanaka & Yasuhiro Kondo & Kohei Isayama & Susumu Oda & Masakazu Kondo & Takuji Hatakeyama, 2024. "Highly efficient multi-resonance thermally activated delayed fluorescence material toward a BT.2020 deep-blue emitter," Nature Communications, Nature, vol. 15(1), pages 1-8, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-49069-4. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.