Fantacci, Simona and Ronca, Enrico and De Angelis, Filippo (2013) Impact of Spin–Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells. Journal of Physical Chemistry Letters , 5 (2). pp. 375-380. ISSN 1948-7185
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Abstract
Relativistic TDDFT calculations have been performed employing a novel computational approach to evaluate the impact of spin–orbit coupling (SOC) in the optical and photovoltaic properties of panchromatic RuII dyes for dye-sensitized solar cells (DSCs). The employed computational setup accurately reproduces the optical properties of the investigated dyes, allowing an assessment of the factors responsible for the varying SOC with the dye metal–ligand environment. While for the prototypical panchromatic black dye sensitizer a negligible SOC effect is found, the SOC-induced spectral broadening calculated for the recently reported DX1 dye partly enhances the light-harvesting efficiency and consequently the photocurrent generation in DSCs based on this dye.
| Item Type: | Article |
|---|---|
| Additional Information: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review. Received: November 23, 2013; Accepted: December 29, 2013; Published: December 30, 2013 |
| Subjects: | 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse |
| Depositing User: | Francesca Cavazzini |
| Date Deposited: | 10 Apr 2014 07:38 |
| Last Modified: | 10 Apr 2014 07:38 |
| URI: | http://eprints.bice.rm.cnr.it/id/eprint/8806 |
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