Corrole Dyes for Dye-Sensitized Solar Cells: the Crucial Role of the Dye/Semiconductor Energy Level Alignment

Salvatori, Paolo and Amat, Anna and Pastore, Mariachiara and Vitillaro, Giuseppe and Sudhakar, Kolanu and Giribabu, Lingamallu and Soujanya, Yarasi and De Angelis, Filippo (2014) Corrole Dyes for Dye-Sensitized Solar Cells: the Crucial Role of the Dye/Semiconductor Energy Level Alignment. Computational & theoretical chemistry, 1030. pp. 59-66. ISSN 2210-271X

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Abstract

A joint experimental and computational study on a series of four β-carboxy-corroles, both in freebase and in copper complexes form, is presented. The main goal of the work is to understand by means of high-level DFT and TDDFT calculations the reasons for the low photovoltaic performances obtained for these dyes when employed in Dye-sensitized Solar Cells. We also report a comparison between the unsubstituted 5-10-15,triphenyl-corrole and his 3-carboxylated analogue, in order to investigate the effect of the carboxylic acid on the geometrical, electrochemical and optical properties of these sensitizers. By modeling the adsorption of the investigated dyes on an extended TiO2 nanocluster and by analyzing the Density of State composition of the dye@TiO2 systems, we basically find an unfavorable dye/semiconductor energy level alignment for the electron injection process, possibly accounting for the poor photovoltaic performances of these corroles compounds.

Item Type:	Article
Uncontrolled Keywords:	Free-base corroles; Copper corroles; Density Functional Theory;Dye-sensitized solar cells; Energy level alignment
Subjects:	500 Scienze naturali e Matematica > 540 Chimica e scienze connesse
Depositing User:	Francesca Cavazzini
Date Deposited:	08 Apr 2014 12:21
Last Modified:	08 Apr 2014 12:21
URI:	http://eprints.bice.rm.cnr.it/id/eprint/8663

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