Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells
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 mos...
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| Format: | Article |
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MDPI AG
2021-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/23/7336 |
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| author | Rua B. Alnoman Eman Nabil Shazia Parveen Mohamed Hagar Mohamed Zakaria Ahmed A. Hasanein |
| author_facet | Rua B. Alnoman Eman Nabil Shazia Parveen Mohamed Hagar Mohamed Zakaria Ahmed A. Hasanein |
| author_sort | Rua B. Alnoman |
| collection | DOAJ |
| 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 TiO<sub>2</sub>. 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 TiO<sub>2</sub>-adsorption-site (Lewis- and Bronsted-acidic) can be achieved. An improved overall PCE is estimated accordingly. |
| first_indexed | 2024-03-10T04:47:24Z |
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| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T04:47:24Z |
| publishDate | 2021-12-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-705fac46acc0453b9a7ed3ff7edd2cad2023-11-23T02:51:07ZengMDPI AGMolecules1420-30492021-12-012623733610.3390/molecules26237336Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar CellsRua B. Alnoman0Eman Nabil1Shazia Parveen2Mohamed Hagar3Mohamed Zakaria4Ahmed A. Hasanein5Department of Chemistry, Faculty of Science, Taibah University, Yanbu 4642, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Alexandria University, Alexandria 21321, EgyptDepartment of Chemistry, Faculty of Science, Taibah University, Yanbu 4642, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Taibah University, Yanbu 4642, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Alexandria University, Alexandria 21321, EgyptDepartment of Chemistry, Faculty of Science, Alexandria University, Alexandria 21321, EgyptThe 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 TiO<sub>2</sub>. 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 TiO<sub>2</sub>-adsorption-site (Lewis- and Bronsted-acidic) can be achieved. An improved overall PCE is estimated accordingly.https://www.mdpi.com/1420-3049/26/23/7336dye-sensitized solar cellscomputational characterizationorganic UV-dyescosensitization |
| spellingShingle | Rua B. Alnoman Eman Nabil Shazia Parveen Mohamed Hagar Mohamed Zakaria Ahmed A. Hasanein Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells Molecules dye-sensitized solar cells computational characterization organic UV-dyes cosensitization |
| title | Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells |
| title_full | Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells |
| title_fullStr | Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells |
| title_full_unstemmed | Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells |
| title_short | Synthesis and Computational Characterization of Organic UV-Dyes for Cosensitization of Transparent Dye-Sensitized Solar Cells |
| title_sort | synthesis and computational characterization of organic uv dyes for cosensitization of transparent dye sensitized solar cells |
| topic | dye-sensitized solar cells computational characterization organic UV-dyes cosensitization |
| url | https://www.mdpi.com/1420-3049/26/23/7336 |
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