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dc.contributor.authorShizu, Katsuyukien
dc.contributor.authorKaji, Hironorien
dc.contributor.alternative志津, 功將ja
dc.contributor.alternative梶, 弘典ja
dc.date.accessioned2022-07-04T09:44:47Z-
dc.date.available2022-07-04T09:44:47Z-
dc.date.issued2022-
dc.identifier.urihttp://hdl.handle.net/2433/274697-
dc.description.abstractMolecules that exhibit multiple resonance (MR) type thermally activated delayed fluorescence (TADF) are highly efficient electroluminescent materials with narrow emission spectra. Despite their importance in various applications, the emission mechanism is still controversial. Here, a comprehensive understanding of the mechanism for a representative MR-TADF molecule (5, 9-diphenyl-5, 9-diaza-13b-boranaphtho[3, 2, 1-de]anthracene, DABNA-1) is presented. Using the equation-of-motion coupled-cluster singles and doubles method and Fermi’s golden rule, we quantitatively reproduced all rate constants relevant to the emission mechanism; prompt and delayed fluorescence, internal conversion (IC), intersystem crossing, and reverse intersystem crossing (RISC). In addition, the photoluminescence quantum yield and its prompt and delayed contributions were quantified by calculating the population kinetics of excited states and the transient photoluminescence decay curve. The calculations also revealed that TADF occurred via a stepwise process of 1) thermally activated IC from the electronically excited lowest triplet state T₁ to the second-lowest triplet state T₂, 2) RISC from T₂ to the lowest excited singlet state S₁, and 3) fluorescence from S₁.en
dc.language.isoeng-
dc.publisherSpringer Natureen
dc.rights© The Author(s) 2022en
dc.rightsThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectElectronic devicesen
dc.subjectElectronic materialsen
dc.subjectExcited statesen
dc.subjectQuantum chemistryen
dc.titleComprehensive understanding of multiple resonance thermally activated delayed fluorescence through quantum chemistry calculationsen
dc.typejournal article-
dc.type.niitypeJournal Article-
dc.identifier.jtitleCommunications Chemistryen
dc.identifier.volume5-
dc.relation.doi10.1038/s42004-022-00668-6-
dc.textversionpublisher-
dc.identifier.artnum53-
dc.identifier.pmid36697887-
dcterms.accessRightsopen access-
datacite.awardNumber19K05629-
datacite.awardNumber20H05840-
datacite.awardNumber.urihttps://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19K05629/-
datacite.awardNumber.urihttps://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-20H05840/-
dc.identifier.eissn2399-3669-
jpcoar.funderName日本学術振興会ja
jpcoar.funderName日本学術振興会ja
jpcoar.awardTitle励起子間に働く振電相互作用の制御による --重項励起子分裂材料の開発ja
jpcoar.awardTitle動的エキシトン解析に基づく材料設計とその応用ja
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