A computational approach to the electronic, optical and acid–base properties of Ru(II) dyes for photoelectrochemical solar cells applications

Lobello, Maria Grazia and De Angelis, Filippo and Fantacci, Simona (2014) A computational approach to the electronic, optical and acid–base properties of Ru(II) dyes for photoelectrochemical solar cells applications. Polyhedron, 82. pp. 88-103. ISSN 0277-5387

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Abstract

We provide a unified review of recent work carried out on computational investigations of a large series of Ru(II)–polypyridyl complexes effectively employed as solar cells sensitizers in dye-sensitized solar cells (DSCs). The use of methods rooted into Density Functional Theory (DFT) and its Time-Dependent extension (TDDFT) are demonstrated to be powerful tools to describe the electronic and optical properties of metallorganic ruthenium solar cells sensitizers, allowing us to unravel the interplay between their UV–Vis spectral changes and the complexes acid–base properties. This theoretical approach can be used to reproduce and understand the experimental data and also to design and predict the electronic and optical properties of new ruthenium-based sensitizer dyes.

Item Type:	Article
Additional Information:	Article history: Received 12 April 2014; Accepted 3 May 2014; Available online 10 May 2014
Uncontrolled Keywords:	Ru(II)–polypyridyl complexes; Dye-sensitized solar cells; UV/Vis spectroscopy; Density Functional Theory; Dye adsorption on TiO2
Subjects:	500 Scienze naturali e Matematica > 540 Chimica e scienze connesse
Depositing User:	Francesca Cavazzini
Date Deposited:	19 Nov 2014 12:53
Last Modified:	19 Nov 2014 12:53
URI:	http://eprints.bice.rm.cnr.it/id/eprint/10016

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