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Theoretical Rationalization of the Singlet-Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

dc.rights.licenseopen
hal.structure.identifierDepartamento de Quımica Fısica [Alicante]
dc.contributor.authorMORAL, Monica
hal.structure.identifierDipartimento di Chimica Industriale ‘‘Toso Montanari’’
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
hal.structure.identifierTeam 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
dc.contributor.authorMUCCIOLI, Luca
hal.structure.identifierSamsung Adv Inst Technol, S. Korea
dc.contributor.authorSON, Wonjoon
hal.structure.identifierUniv Mons, Lab Chem Novel Mat, Belgium
dc.contributor.authorOLIVIER, Yoann
hal.structure.identifierDepartamento de Quımica Fısica [Alicante]
dc.contributor.authorSANCHO-GARCIA, Juan-Carlos
dc.date.accessioned2020
dc.date.available2020
dc.date.created2015
dc.date.issued2015
dc.identifier.issn1549-9618
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/20163
dc.description.abstractEnNew materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enHIGH-PERFORMANCE
dc.subject.enORGANIC SEMICONDUCTORS
dc.subject.enDISPERSION CORRECTIONS
dc.subject.enACTIVATED DELAYED FLUORESCENCE
dc.subject.enDENSITY-FUNCTIONAL THEORY
dc.subject.enTAMM-DANCOFF APPROXIMATION
dc.subject.enLIGHT-EMITTING-DIODES
dc.subject.enFIELD-EFFECT TRANSISTORS
dc.subject.enEXCITED-STATES
dc.subject.enCONFIGURATION-INTERACTION
dc.title.enTheoretical Rationalization of the Singlet-Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character
dc.typeArticle de revue
dc.identifier.doi10.1021/ct500957s
dc.subject.halChimie/Polymères
bordeaux.journalJournal of Chemical Theory and Computation
bordeaux.page168-177
bordeaux.volume11
bordeaux.hal.laboratoriesLaboratoire de Chimie des Polymères Organiques (LCPO) - UMR 5629*
bordeaux.issue1
bordeaux.institutionBordeaux INP
bordeaux.institutionUniversité de Bordeaux
bordeaux.peerReviewedoui
hal.identifierhal-01411679
hal.version1
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01411679v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Chemical%20Theory%20and%20Computation&rft.date=2015&rft.volume=11&rft.issue=1&rft.spage=168-177&rft.epage=168-177&rft.eissn=1549-9618&rft.issn=1549-9618&rft.au=MORAL,%20Monica&MUCCIOLI,%20Luca&SON,%20Wonjoon&OLIVIER,%20Yoann&SANCHO-GARCIA,%20Juan-Carlos&rft.genre=article


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