Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells

Ronca, Enrico and Marotta, Gabriele and Pastore, Mariachiara and De Angelis, Filippo (2014) Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells. The Journal of Physical Chemistry C , 118 (30). pp. 16927-16940. ISSN 1932-7447

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We report a joint theoretical and experimental investigation on the effect of TiO2 protonation on the interfacial electronic coupling and injection rates in organic dyesensitized solar cells (DSCs). We model the electronic structure of different organic dyesensitized TiO2 cluster models at different degrees of surface protonation and experimentally show the enhancement in the photocurrent generation upon the acidic treatment of the substrate. By merging theory and experiments, we elucidate the role of TiO2 protonation on the relative alignment and electronic coupling (injection rates) between the dye’s lowest unoccupied molecular orbital and the semiconductor conduction band states, also in relation to the different electronic structure of the anchored dye (length of conjugation, conjugated vs not conjugated anchoring group). The photocurrent enhancement observed with TiO2 protonation is attributed to a combined effect of both red-shifted absorption of the protonated TiO2 films and to an overall improvement in the interfacial charge generation

Item Type: Article
Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 2014 American Chemical Society after peer review and technical editing by the publisher.
Uncontrolled Keywords: Dye-sensitized solar cells; Dyes; Electronic structure; Group theory; Protonation; Dye-Sensitized solar cell; Electronic coupling; Experimental investigations; Interfacial charge; Lowest unoccupied molecular orbital; Photocurrent enhancement; Photocurrent generations; Semiconductor conduction
Subjects: 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse
Depositing User: Francesca Cavazzini
Date Deposited: 10 Sep 2014 11:36
Last Modified: 10 Sep 2014 11:36
URI: http://eprints.bice.rm.cnr.it/id/eprint/9952

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