dc.contributor.author | Izu Berrade, Asier Enrique | |
dc.contributor.author | Matxain Beraza, Jon Mattin | |
dc.contributor.author | Casanova Casas, David | |
dc.date.accessioned | 2024-04-17T15:14:59Z | |
dc.date.available | 2024-04-17T15:14:59Z | |
dc.date.issued | 2024-03 | |
dc.identifier.citation | Physical Chemistry Chemical Physics 26(15) : 11459-11468 (2024) | es_ES |
dc.identifier.issn | 1463-9084 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/10810/66752 | |
dc.description.abstract | Thermally activated delayed fluorescence (TADF) has emerged as one of the most promising strategies in the quest for organic light emitting diodes with optimal performance. This computational study dissects the mechanistic intricacies of the central photophysical step, reverse intersystem crossing (rISC) in N and B doped triangulenes as potential multi-resonance TADF compounds. Optimal molecular patterns conducive to efficient rISC, encompassing dopant atom size, number, and distribution, are identified. Additionally, we assess various electronic structure methods for characterizing TADF-relevant molecular systems. The findings identify the distinct role of the direct and mediated mechanisms in rISC, and provide insights into the design of advanced TADF chromophores for next-generation OLED technology. | es_ES |
dc.description.sponsorship | The authors thank Gaetano Ricci for very insightful and helpful discussions. The authors acknowledge the Spanish Government MICINN (projects PID2022-136231NB-I00 and RED2022-134939-T) and the Eusko Jaurlaritza (Basque Government, project IT1584-22). D. C. is thankful for financial support from IKERBASQUE (Basque Foundation for Science). The authors are thankful for the technical and human support provided by the Donostia International Physics Center (DIPC) Computer Center. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | RSC | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2022-136231NB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/RED2022-134939-T | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.title | Reverse intersystem crossing mechanisms in doped triangulenes | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00304g | es_ES |
dc.identifier.doi | 10.1039/d4cp00304g | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |