Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions
Final Accepted Manuscript
AffiliationUniv Arizona, Dept Chem & Biochem
MetadataShow full item record
PublisherWILEY-V C H VERLAG GMBH
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.202002916
JournalADVANCED FUNCTIONAL MATERIALS
Rights© 2020 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.
Collection InformationThis 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 email@example.com.
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.
Note12 month embargo; published online: 9 July 2020
VersionFinal accepted manuscript