Regioisomerism vs Conformation: Impact of Molecular Design on the Emission Pathway in Organic Light-Emitting Device Emitters

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dc.contributor.authorGovindharaj, Prasannamani
dc.contributor.authorWierzba, Aleksandra J.
dc.contributor.authorKęska, Karolina
dc.contributor.authorKochman, Michał A.
dc.contributor.authorWiosna-Sałyga, Gabriela
dc.contributor.authorKubas, Adam
dc.contributor.authorData, Przemysław
dc.contributor.authorLindner, Marcin
dc.contributor.organizationFaculty of Chemistry, Łódź University of Technology
dc.contributor.organizationInstitute of Organic Chemistry, Polish Academy of Sciences
dc.contributor.organizationInstitute of Physical Chemistry, Polish Academy of Sciences
dc.date.accessioned2024-05-24T15:08:49Z
dc.date.available2024-05-24T15:08:49Z
dc.date.issued2024
dc.description.abstractDespite the design and proposal of several new structural motifs as thermally activated delayed fluorescent (TADF) emitters for organic light-emitting device (OLED) applications, the nature of their interaction with the host matrix in the emissive layer of the device and their influence on observed photophysical outputs remain unclear. To address this issue, we present, for the first time, the use of up to four regioisomers bearing a donor–acceptor–donor electronic structure based on the desymmetrized naphthalene benzimidazole scaffold, equipped with various electron-donating units and possessing distinguished conformational lability. Quantum chemical calculations allow us to identify the most favorable conformations adopted by the electron-rich groups across the entire pool of regioisomers. These conformations were then compared with conformational changes caused by the interaction of the emitter with the Zeonex and 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP) matrices, and the correlation with observed photophysics was monitored by UV–vis absorption and steady-state photoluminescence spectra, combined with time-resolved spectroscopic techniques. Importantly, a CBP matrix was found to have a significant impact on the conformational change of regioisomers, leading to unique TADF emission mechanisms that encompass dual emission and inversion of the singlet–triplet excited-state energies and result in the enhancement of TADF efficiency. As a proof of concept, regioisomers with optimal donor positions were utilized to fabricate an OLED, revealing, with the best-performing dye, an external quantum emission of 11.6%, accompanied by remarkable luminance (28,000 cd/m2). These observations lay the groundwork for a better understanding of the role of the host matrix. In the long term, this new knowledge can lead to predicting the influence of the host matrix and adopting the structure of the emitter in a way that allows the development of highly efficient and efficient OLEDs.en
dc.description.sponsorshipNational Centre for Research and Development, Poland, grant no. LIDER/21/0077/L-11/19/NCBR/2020; Polish Ministry of Education and Science to outstanding young scientists (2/DSP/2021); Minister of Science and Higher Education entitled “PMW” in the years 2020−2024, agreement no. 5005/H2020-MSCA-COFUND/2019/2; European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement no. 847413; National Science Centre, Poland, grant no. 2020/39/B/ST4/01952; National Centre for Research and Development, Poland, grant no. POLBER/5/63/PrintedQDD/2022; Polish National Science Centre, grant no. 2022/45/B/ST5/03712.
dc.identifier.citationACS Appl. Mater. Interfaces 2024, 16, 18, 23654–23667. https://doi.org/10.1021/acsami.3c19212
dc.identifier.doi10.1021/acsami.3c19212
dc.identifier.issn1944-8252
dc.identifier.issn1944-8244
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/24329
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.sourceACS Applied Materials and Interfaces
dc.subjectTADFen
dc.subjectRTPen
dc.subjectS-T inversionen
dc.subjectregioisomerismen
dc.subjectOLEDen
dc.subjectTICTen
dc.subjectcharge transferen
dc.titleRegioisomerism vs Conformation: Impact of Molecular Design on the Emission Pathway in Organic Light-Emitting Device Emittersen
dc.typearticle
dc.type.versionpublishedVersion
person.identifier.orcidWierzba, Aleksandra J. [0000-0001-8347-5498]
person.identifier.orcidKubas, Adam [0000-0002-5508-0533]
person.identifier.orcidLindner, Marcin [0000-0002-5514-674X]
person.identifier.orcidWiosna-Sałyga, Gabriela [0000-0002-4658-7922]
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