Electronic pathway of the exciplex emitters. Unraveling the emission properties from theoretical calculations

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dc.contributor.authorClaveria-Cadiz, Francisca
dc.contributor.authorRojas-Poblete, Macarena
dc.contributor.authorMunoz-Castro, Alvaro
dc.contributor.authorSchott, Eduardo
dc.contributor.authorGuajardo-Maturana, Raul
dc.date.accessioned2025-01-20T17:06:28Z
dc.date.available2025-01-20T17:06:28Z
dc.date.issued2024
dc.description.abstractMost emissive materials have become significant research findings for building organic light-emitting diode (OLED) devices. Prominent organic electronics reach applications such as displays, lighting, and photodynamic therapy, among others. Thus, the area of organic emitters has rapidly developed thanks to the synergy between theoretical and experimental works. Here, organic emitters are accurately studied, describing their electronic structure, including the electronic transitions, excited state energies, and coupling characteristics. Consequently, a tandem of methodologies, such as density functional theory (DFT) and time-dependent density functional theory (TDDFT), besides the MDReaxFF simulations, were employed. Therefore, we focus on exciplex emitters reported as donating-accepting to describe the photophysical process contained in such emitters, establishing electron hopping rates from the monomer and dimeric conformations and assessing the singlet and triplet states. The evaluations of electronic coupling and the reorganization energy (lambda) enable the accurate computing of crossing hopping for dimer and free dyes, proposing a reliable scheme of charge transfer properties. These findings bear a novel strategy for studying OLED devices and pave the way for developing more environmentally friendly technologies.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.jphotochem.2024.115547
dc.identifier.eissn1873-2666
dc.identifier.issn1010-6030
dc.identifier.urihttps://doi.org/10.1016/j.jphotochem.2024.115547
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90790
dc.identifier.wosidWOS:001198433900001
dc.language.isoen
dc.revistaJournal of photochemistry and photobiology a-chemistry
dc.rightsacceso restringido
dc.subjectExciplexes
dc.subjectTDDFT Calculations
dc.subjectTADF Fluorescence
dc.subjectExcited states
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleElectronic pathway of the exciplex emitters. Unraveling the emission properties from theoretical calculations
dc.typeartículo
dc.volumen452
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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