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Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores

James, Dylan and Pradhan, Ekadashi and Lee, Seunghoon and Choi, Cheol Ho and Zeng, Tao (2022) Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores. Canadian Journal of Chemistry, 100 (7). pp. 520-529. ISSN 0008-4042. doi:10.1139/cjc-2021-0241. https://resolver.caltech.edu/CaltechAUTHORS:20220518-572893500

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Abstract

Singlet fission is a highly desired process in photovoltaic devices as it can significantly enhance photoelectric conversion efficiency. Exploitation of this process in photovoltaics is hindered by the lack of appropriate chromophores. We used mixed-reference spin-flip time-dependent density functional theory (TDDFT) to investigate five dicarbonyl anthracenes and phenanthrenes, with the purpose to design singlet fission chromophores. Two molecules were found to be promising candidates. For all the dicarbonyl molecules, the oxygen lone pair orbitals were found to be involved in the excited states that are relevant to singlet fission.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1139/cjc-2021-0241DOIArticle
ORCID:
AuthorORCID
Pradhan, Ekadashi0000-0002-5087-3761
Lee, Seunghoon0000-0003-3665-587X
Choi, Cheol Ho0000-0002-8757-1396
Zeng, Tao0000-0002-1553-7850
Additional Information:© 2022 National Research Council Canada.
Issue or Number:7
DOI:10.1139/cjc-2021-0241
Record Number:CaltechAUTHORS:20220518-572893500
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20220518-572893500
Official Citation:Dylan James, Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, and Tao Zeng. Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores. Canadian Journal of Chemistry. 100(7): 520-529. https://doi.org/10.1139/cjc-2021-0241
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:114795
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:19 May 2022 16:27
Last Modified:03 Aug 2022 17:18

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