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

We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO(2)-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 th...

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Autores principales: Oprea, Corneliu I., Panait, Petre, Essam, Zahraa M., Abd El-Aal, Reda M., Gîrțu, Mihai A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221816/
https://www.ncbi.nlm.nih.gov/pubmed/32252286
http://dx.doi.org/10.3390/nano10040662
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author Oprea, Corneliu I.
Panait, Petre
Essam, Zahraa M.
Abd El-Aal, Reda M.
Gîrțu, Mihai A.
author_facet Oprea, Corneliu I.
Panait, Petre
Essam, Zahraa M.
Abd El-Aal, Reda M.
Gîrțu, Mihai A.
author_sort Oprea, Corneliu I.
collection PubMed
description We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO(2)-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 TiO(2) 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.
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spelling pubmed-72218162020-05-21 Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study Oprea, Corneliu I. Panait, Petre Essam, Zahraa M. Abd El-Aal, Reda M. Gîrțu, Mihai A. Nanomaterials (Basel) Article We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO(2)-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 TiO(2) 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. MDPI 2020-04-02 /pmc/articles/PMC7221816/ /pubmed/32252286 http://dx.doi.org/10.3390/nano10040662 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Oprea, Corneliu I.
Panait, Petre
Essam, Zahraa M.
Abd El-Aal, Reda M.
Gîrțu, Mihai A.
Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title_full Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title_fullStr Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title_full_unstemmed Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title_short Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells—Synthesis and Computational Study
title_sort photoexcitation processes in oligomethine cyanine dyes for dye-sensitized solar cells—synthesis and computational study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221816/
https://www.ncbi.nlm.nih.gov/pubmed/32252286
http://dx.doi.org/10.3390/nano10040662
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