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Open AccessArticle

Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study

1
Department of Physics and Electronics, Ovidius University of Constanța, 900527 Constanța, Romania
2
Doctoral School, Faculty of Physics, University of Bucharest, 077125 Bucharest, Romania
3
Department of Chemistry, Suez University, 43511 Suez, Egypt
*
Authors to whom correspondence should be addressed.
Nanomaterials 2020, 10(4), 662; https://doi.org/10.3390/nano10040662
Received: 29 February 2020 / Revised: 23 March 2020 / Accepted: 25 March 2020 / Published: 2 April 2020
We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO2-sensitizers in dye-sensitized solar cells. The three dyes have π-symmetry and the same acceptor side, terminating in the carboxylic anchor, but they differ through the π-bridge and the donor groups. We perform DFT and time-dependent DFT studies and present the electronic structure and optical properties of the dyes alone as well as adsorbed to the TiO2 nanocluster, to provide some predictions on the photovoltaic performance of the system. We analyze theoretically the factors that can influence the short circuit current and the open circuit voltage of the dye-sensitized solar cells. We examine the matching of the absorption spectra of the dye and dye-nanocluster system with the solar irradiation spectrum. We display the energy level diagrams and discuss the alignment between the excited state of the dyes and the conduction band edge of the oxide as well as between the redox level of the electrolyte and the ground state of the dyes. We determine the electron density of the key molecular orbitals and analyze comparatively the electron transfer from the dye to the semiconducting substrate. To put our findings in the right perspective we compare the results of our calculations with those obtained for a coumarin-based dye used in fabricating and testing actual devices, for which experimental data regarding the photovoltaic performance are available. View Full-Text
Keywords: oligomethine cyanine-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells oligomethine cyanine-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells
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Oprea, C.I.; Panait, P.; Essam, Z.M.; Abd El-Aal, R.M.; Gîrțu, M.A. Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study. Nanomaterials 2020, 10, 662.

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