Theoretical Insights on the Electronic Properties of Eosin Y, an Organic Dye for Photovoltaic Applications
- 17 July 2008
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 112 (31), 7264-7270
- https://doi.org/10.1021/jp8011624
Abstract
A theoretical analysis, based on density functional theory, has been carried out on the electronic properties of eosin yellowish (2′,4′,5′,7′-tetrabromofluorescein), a dye used for photovoltaic applications. In particular different oxidation states of the bare molecule as well as its complexes with a Zn dication have been considered, with the aim to gain some insights on its electro- and photochemical behavior. The calculations have been carried out both in the gas phase and in solution, this last modeled by a continuum model. Besides the agreement with the experimental data, our results allow for a better interpretation of the spectroscopic properties of this dye and their tuning by interaction with the solvent or metal atom in aqueous solution.Keywords
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