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dc.contributor.authorAbroshan, Hadi
dc.contributor.authorCoropceanu, Veaceslav
dc.contributor.authorBrédas, Jean‐Luc
dc.date.accessioned2020-08-03T23:09:19Z
dc.date.available2020-08-03T23:09:19Z
dc.date.issued2020-07-09
dc.identifier.citationAbroshan, H., Coropceanu, V., Brédas, J.‐L., Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions. Adv. Funct. Mater. 2020, 2002916. https://doi.org/10.1002/adfm.202002916en_US
dc.identifier.issn1616-301X
dc.identifier.doi10.1002/adfm.202002916
dc.identifier.urihttp://hdl.handle.net/10150/641985
dc.description.abstractRadical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter-host interactions. Here, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor pi-pi interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular pi-pi stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.en_US
dc.language.isoenen_US
dc.publisherWILEY-V C H VERLAG GMBHen_US
dc.rights© 2020 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.en_US
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subjectdisordersen_US
dc.subjectguest-host interactionsen_US
dc.subjectmorphologyen_US
dc.subjectnonradiative recombinationen_US
dc.subjectradical emittersen_US
dc.titleRadiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactionsen_US
dc.typeArticleen_US
dc.identifier.eissn1616-3028
dc.contributor.departmentUniv Arizona, Dept Chem & Biochemen_US
dc.identifier.journalADVANCED FUNCTIONAL MATERIALSen_US
dc.description.note12 month embargo; published online: 9 July 2020en_US
dc.description.collectioninformationThis item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.en_US
dc.eprint.versionFinal accepted manuscripten_US
dc.source.journaltitleAdvanced Functional Materials
dc.source.beginpage2002916


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