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dc.contributor.authorChen, Xian-Kai
dc.contributor.authorTsuchiya, Youichi
dc.contributor.authorIshikawa, Yuma
dc.contributor.authorZhong, Cheng
dc.contributor.authorAdachi, Chihaya
dc.contributor.authorBrédas, Jean-Luc
dc.date.accessioned2017-10-30T08:39:52Z
dc.date.available2017-10-30T08:39:52Z
dc.date.issued2017-10-17
dc.identifier.citationChen, X., Tsuchiya, Y., Ishikawa, Y., Zhong, C., Adachi, C., & Brédas, J. (2017). A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures. Advanced Materials, 29(46), 1702767. doi:10.1002/adma.201702767
dc.identifier.issn0935-9648
dc.identifier.issn1521-4095
dc.identifier.pmid29044726
dc.identifier.doi10.1002/adma.201702767
dc.identifier.urihttp://hdl.handle.net/10754/626044
dc.description.abstractIn the traditional molecular design of thermally activated delayed fluorescence (TADF) emitters composed of electron-donor and electron-acceptor moieties, achieving a small singlet-triplet energy gap (ΔEST ) in strongly twisted structures usually translates into a small fluorescence oscillator strength, which can significantly decrease the emission quantum yield and limit efficiency in organic light-emitting diode devices. Here, based on the results of quantum-chemical calculations on TADF emitters composed of carbazole donor and 2,4,6-triphenyl-1,3,5-triazine acceptor moieties, a new strategy is proposed for the molecular design of efficient TADF emitters that combine a small ΔEST with a large fluorescence oscillator strength. Since this strategy goes beyond the traditional framework of structurally twisted, charge-transfer type emitters, importantly, it opens the way for coplanar molecules to be efficient TADF emitters. Here, a new emitter, composed of azatriangulene and diphenyltriazine moieties, is theoretically designed, which is coplanar due to intramolecular H-bonding interactions. The synthesis of this hexamethylazatriangulene-triazine (HMAT-TRZ) emitter and its preliminary photophysical characterizations point to HMAT-TRZ as a potential efficient TADF emitter.
dc.description.sponsorshipX.-K.C., C.Z., and J.-L.B. thank King Abdullah University of Science and Technology (KAUST) for generous research funding as well as the KAUST IT Research Computing Team and the Supercomputing Laboratory for providing continuous assistance as well as computational and storage resources. This work was supported in part by the Exploratory Research for Advanced Technology (ERATO, JPMJER1305) from Japan Science and Technology Agency (JST).
dc.publisherWiley
dc.relation.urlhttp://onlinelibrary.wiley.com/doi/10.1002/adma.201702767/abstract
dc.relation.urlhttps://rss.onlinelibrary.wiley.com/doi/am-pdf/10.1002/adma.201702767
dc.rightsThis is the peer reviewed version of the following article: A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures, which has been published in final form at http://doi.org/10.1002/adma.201702767. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.
dc.rightsThis file is an open access version redistributed from: https://rss.onlinelibrary.wiley.com/doi/am-pdf/10.1002/adma.201702767
dc.subjectMolecular design
dc.subjectOscillator Strength
dc.subjectThermally Activated Delayed Fluorescence
dc.subjectCoplanar Structure
dc.subjectSinglet-triplet Energy Gap
dc.titleA New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures.
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalAdvanced Materials
dc.eprint.versionPost-print
dc.contributor.institutionAdachi Molecular Exciton Engineering Project; Japan Science and Technology Agency (JST); ERATO; 744 Motooka Nishi Fukuoka 819-0395 Japan
dc.contributor.institutionCenter for Organic Photonics and Electronics Research (OPERA); Kyushu University; 744 Motooka Nishi Fukuoka 819-0395 Japan
dc.contributor.institutionInternational Institute for Carbon Neutral Energy Research (WPI-I2CNER); Kyushu University; 744 Motooka Nishi Fukuoka 819-0395 Japan
dc.identifier.volume29
dc.identifier.issue46
dc.identifier.pages1702767
kaust.personChen, Xiankai
kaust.personZhong, Cheng
kaust.personBredas, Jean-Luc
dc.identifier.eid2-s2.0-85031705691
refterms.dateFOA2021-06-17T13:07:16Z
kaust.acknowledged.supportUnitKAUST IT Research Computing Team
kaust.acknowledged.supportUnitSupercomputing Laboratory
dc.date.published-online2017-10-17
dc.date.published-print2017-12


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