Evidence and mechanism of efficient thermally activated delayed fluorescence promoted by delocalized excited states

Science Advances
Takuya HosokaiChihaya Adachi

Abstract

The design of organic compounds with nearly no gap between the first excited singlet (S1) and triplet (T1) states has been demonstrated to result in an efficient spin-flip transition from the T1 to S1 state, that is, reverse intersystem crossing (RISC), and facilitate light emission as thermally activated delayed fluorescence (TADF). However, many TADF molecules have shown that a relatively appreciable energy difference between the S1 and T1 states (~0.2 eV) could also result in a high RISC rate. We revealed from a comprehensive study of optical properties of TADF molecules that the formation of delocalized states is the key to efficient RISC and identified a chemical template for these materials. In addition, simple structural confinement further enhances RISC by suppressing structural relaxation in the triplet states. Our findings aid in designing advanced organic molecules with a high rate of RISC and, thus, achieving the maximum theoretical electroluminescence efficiency in organic light-emitting diodes.

References

Nov 19, 2011·Angewandte Chemie·Alexander Heckmann, Christoph Lambert
Aug 31, 2012·Journal of the American Chemical Society·Qisheng ZhangChihaya Adachi
Dec 14, 2012·Nature·Hiroki UoyamaChihaya Adachi
Jun 4, 2014·Advanced Materials·Jin Won SunJang-Joo Kim
Mar 17, 2015·The Journal of Physical Chemistry. a·Toshinari OgiwaraTadaaki Ikoma
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Citations

Jun 26, 2018·Chemistry : a European Journal·Alexey S BerezinMark B Bushuev
Sep 22, 2018·Physical Chemistry Chemical Physics : PCCP·Yuan-Jun GaoGanglong Cui
Jun 6, 2019·Physical Chemistry Chemical Physics : PCCP·Qiuxia LuFanyao Qu
Dec 29, 2018·Beilstein Journal of Organic Chemistry·Aude-Héloise BonardiDidier Gigmes
Oct 2, 2019·Chemistry : a European Journal·Hisahiro SasabeJunji Kido
Jun 27, 2018·Science Advances·Hiroki NodaChihaya Adachi
Nov 2, 2019·Physical Chemistry Chemical Physics : PCCP·Xiaolong LiuChunru Wang
Mar 17, 2020·Frontiers in Chemistry·Olga FrancoIan A Howard
May 15, 2020·Optics Express·Kelly S WilsonCathy Y Wong
Feb 3, 2021·Physical Chemistry Chemical Physics : PCCP·Angela Rodriguez-SerranoChristel M Marian
Feb 16, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yoshimasa WadaHironori Kaji
May 19, 2021·Chemical Society Reviews·Megan Amy Bryden, Eli Zysman-Colman
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Thomas HofbeckHartmut Yersin
Jul 20, 2021·The Journal of Physical Chemistry Letters·Andrzej L Sobolewski, Wolfgang Domcke
Jul 28, 2021·Nature Communications·Bluebell H DrummondEmrys W Evans
Apr 28, 2020·Journal of Chemical Theory and Computation·Eunkyung ChoJean-Luc Bredas
Jun 14, 2018·The Journal of Physical Chemistry Letters·Gereon A SommerHartmut Yersin
Dec 10, 2019·Journal of the American Chemical Society·Marian OlaruMatthias Vogt
May 14, 2019·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Marc K EtheringtonAndrew P Monkman
Oct 3, 2018·Journal of the American Chemical Society·Jingzhi LuJian Zhang
Sep 29, 2018·The Journal of Physical Chemistry Letters·Y OlivierD Beljonne

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Methods Mentioned

BETA
phosphorescence
electron paramagnetic resonance

Software Mentioned

TAS

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