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

ABSTRACT: 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 ?-symmetry and the same acceptor side, terminating in the carboxylic anchor, but they differ through the ?-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.

SUBMITTER: Oprea CI

PROVIDER: S-EPMC7221816 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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

Oprea Corneliu I CI Panait Petre P Essam Zahraa M ZM Abd El-Aal Reda M RM Gîrțu Mihai A MA

Nanomaterials (Basel, Switzerland) 20200402 4

We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO<sub>2</sub>-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<sub ...[more]

PMID: 32252286

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Project description:The fabrication of colorless and see-through dye-sensitized solar cells (DSCs) requires the photosensitizers to have little or no absorption in the visible light region of the solar spectrum. However, a trade-off between transparency and power conversion efficiency (PCE) has to be tackled, since most transparent DSCs are showing low PCE when compared to colorful and opaque DSCs. One strategy to increase PCE is applying two cosensitizers with selective conversion of the UV and NIR radiation, therefore, the non-visible part only is absorbed. In this study, we report synthesis of novel five UV-selective absorbers, based on diimide and Schiff bases incorporating carboxyl and pyridyl anchoring groups. A systematic computational investigation using density functional theory (DFT) and time-dependent DFT approaches was employed to evaluate their prospect of application in transparent DSCs. Experimental UV/Vis absorption spectra showed that all dyes exhibit an absorption band covering the mid/near-UV region of solar spectrum, with a bathochromic shift and a hyperchromic shifts for Py-1 dye. Computational results showed that the studied dyes satisfied the basic photophysical and energetics requirements of operating DSC as well as the stability and thermodynamical spontaneity of adsorption onto surface of TiO2. However, results revealed outperformance of the thienothiophene core-containing Py-1 UV-dye, owing to its advantageous structural attributes, improved conjugation, intense emission, large Stokes shift and maximum charge transferred to the anchor. Chemical compatibility of Py-1 dye was then theoretically investigated as a potential cosensitizer of a reference VG20-C2 NIR-dye. By the judicious selection of pyridyl anchor-based UV-absorber (Py-1) and carboxyl anchor-based NIR-absorber (VG20), the advantage of the optical complementarity and selectivity of different TiO2-adsorption-site (Lewis- and Bronsted-acidic) can be achieved. An improved overall PCE is estimated accordingly.

Dataset Information

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

Publications

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

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