Lobello, Maria Grazia and Fantacci, Simona and Manfredi, Norberto and Coluccini, Carmine and Abbotto, Alessandro and Nazeeruddin, Mohammed K. and De Angelis, Filippo (2013) Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization. Thin Solid Films. ISSN 0040-6090 (In Press)
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Abstract
We report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensitizer by three carboxylic groups, yet allowing for tunable optimization of their electronic and optical properties by selective substitution at one of the 4-4′ positions of a single bipyridine ligand with π-excessive heteroaromatic groups. We used Density Functional Theory/Time Dependent Density Functional Theory calculations to analyze the electronic structure and optical properties of the dye and to investigate the dye adsorption mode on a TiO2 nanoparticle model. Our results show that we are effectively able to introduce three carboxylic anchoring units into the dye and achieve at the same time an enhanced dye light harvesting, demonstrating the design concept. As a drawback of this type of dyes, the synthesis leads to a mixture of dye isomers, which are rather tedious to separate.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Ru(II) dyes; Density functional calculations; UV/vis spectroscopy; Dye adsorption on TiO2 |
| Subjects: | 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse |
| Depositing User: | Francesca Cavazzini |
| Date Deposited: | 12 Dec 2013 16:07 |
| Last Modified: | 12 Dec 2013 16:07 |
| URI: | http://eprints.bice.rm.cnr.it/id/eprint/8016 |
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