Published July 2022
| public
Journal Article
Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores
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.
Additional Information
© 2022 National Research Council Canada.Additional details
- Eprint ID
- 114795
- Resolver ID
- CaltechAUTHORS:20220518-572893500
- Created
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2022-05-19Created from EPrint's datestamp field
- Updated
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2022-08-03Created from EPrint's last_modified field