DUGiDocsDesigning potentially singlet fission materials with an anti-Kasha behaviour
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dc.date.accessioned
2024-06-07T09:55:40Z
dc.date.available
2024-06-07T09:55:41Z
dc.date.issued
2024-06-07
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1463-9076
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dc.description.abstract
Singlet fission (SF) compounds offer a promising avenue for improving the performance of solar cells. Using TD-DFT methods, anti-Kasha azulene derivatives that could carry out SF have been designed. For this purpose, substituted azulenes with a donor (-OH) and/or an acceptor group (-CN) have been systematically studied using the S2 ≥ 2T1 formula. We have found that -CN (-OH) substituents on electrophilic (nucleophilic) carbons results in improved SF properties when compared to azulene
dc.description.sponsorship
M.S. is grateful for the financial support from the Ministerio de Ciencia e Innovacio´n (Project PID2020-113711GB-I00 MCIN/AEI/10.13039/50110001103) and the Generalitat de Catalunya (Project 2021-SGR-623)
Open Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)
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7 p.
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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Reproducció digital del document publicat a: https://doi.org/10.1039/D4CP01284D
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Physical Chemistry Chemical Physics, 2023, núm. 26, p. 15386-15392
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Articles publicats (D-Q)
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Reconeixement-NoComercial 4.0 Internacional
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dc.source
Pino-Rios, Ricardo Báez-Grez, Rodrigo Szczepanik, Dariusz W. Solà i Puig, Miquel 2023 Designing singlet fission materials with an anti-Kasha behaviour Physical Chemistry Chemical Physics 26 15386 15392
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dc.title
Designing potentially singlet fission materials with an anti-Kasha behaviour
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info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
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info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
038885
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dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
1463-9084