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Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells

1
Department of Physics, Ovidius University of Constanţa, Constanţa 900527, Romania
2
Department of Theoretical Chemistry, Institute of Physical Chemistry, Bucharest 060021, Romania
3
Department of Inorganic Chemistry, University of Bucharest, Bucharest 020462, Romania
*
Author to whom correspondence should be addressed.
Materials 2013, 6(6), 2372-2392; https://doi.org/10.3390/ma6062372
Received: 1 February 2013 / Revised: 17 April 2013 / Accepted: 18 April 2013 / Published: 10 June 2013
(This article belongs to the Special Issue Advances in Colorants)
Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO2 nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems consisting of the dye bound to a TiO2 cluster. We provide the electronic structure and simulated UV-Vis spectra of the dyes alone and adsorbed to the cluster and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide. Finally, we compare our theoretical results with the experimental data available and discuss the key issues that influence the device performance. View Full-Text
Keywords: coumarin-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells coumarin-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells
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Oprea, C.I.; Panait, P.; Cimpoesu, F.; Ferbinteanu, M.; Gîrţu, M.A. Density Functional Theory (DFT) Study of Coumarin-based Dyes Adsorbed on TiO2 Nanoclusters—Applications to Dye-Sensitized Solar Cells. Materials 2013, 6, 2372-2392.

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