Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells
Eight coumarin derivative dyes were studied by varying the π-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC). Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Un...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2016/6479649 |
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| author | Rody Soto-Rojo Jesús Baldenebro-López Daniel Glossman-Mitnik |
| author_facet | Rody Soto-Rojo Jesús Baldenebro-López Daniel Glossman-Mitnik |
| author_sort | Rody Soto-Rojo |
| collection | DOAJ |
| description | Eight coumarin derivative dyes were studied by varying the π-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC). Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT) and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. Furthermore, chemical reactivity parameters, such as chemical hardness, electrophilicity index, and electroaccepting power, were obtained and analyzed, whose values predicted the properties of the dyes in addition to the rest of the studied molecular properties. Our calculations allow us to qualitatively study dye molecules and choose the best for use in a DSSC. The effects of π-bridges based on thiophenes, thiazoles, and combinations of the two were reviewed; dyes with three units mainly of thiazole were chosen as the best photosensitizers for DSSC. |
| format | Article |
| id | doaj-art-df18cc3ad4ea4f309a165816af909844 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-df18cc3ad4ea4f309a165816af9098442025-02-03T01:10:32ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2016-01-01201610.1155/2016/64796496479649Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar CellsRody Soto-Rojo0Jesús Baldenebro-López1Daniel Glossman-Mitnik2Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, CHIH, MexicoFacultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón S/N, 81223 Los Mochis, SIN, MexicoLaboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, CHIH, MexicoEight coumarin derivative dyes were studied by varying the π-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC). Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT) and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. Furthermore, chemical reactivity parameters, such as chemical hardness, electrophilicity index, and electroaccepting power, were obtained and analyzed, whose values predicted the properties of the dyes in addition to the rest of the studied molecular properties. Our calculations allow us to qualitatively study dye molecules and choose the best for use in a DSSC. The effects of π-bridges based on thiophenes, thiazoles, and combinations of the two were reviewed; dyes with three units mainly of thiazole were chosen as the best photosensitizers for DSSC.http://dx.doi.org/10.1155/2016/6479649 |
| spellingShingle | Rody Soto-Rojo Jesús Baldenebro-López Daniel Glossman-Mitnik Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells International Journal of Photoenergy |
| title | Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells |
| title_full | Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells |
| title_fullStr | Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells |
| title_full_unstemmed | Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells |
| title_short | Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells |
| title_sort | theoretical study of the π bridge influence with different units of thiophene and thiazole in coumarin dye sensitized solar cells |
| url | http://dx.doi.org/10.1155/2016/6479649 |
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