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Research Article Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells


Affiliations
1 Laboratorio Virtual NANOCOSMOS, Centro de Investigacion en Materiales Avanzados S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, CHIH, Mexico
2 Universidad Autonoma de Sinaloa, Prol. Angel Flores y Fuente de Poseidon S/N, 81223 LosMochis, SIN, Mexico
 

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.
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  • Research Article Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells

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Authors

Rody Soto-Rojo
Laboratorio Virtual NANOCOSMOS, Centro de Investigacion en Materiales Avanzados S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, CHIH, Mexico
Jesus Baldenebro-Lopez
Universidad Autonoma de Sinaloa, Prol. Angel Flores y Fuente de Poseidon S/N, 81223 LosMochis, SIN, Mexico
Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Centro de Investigacion en Materiales Avanzados S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31136 Chihuahua, CHIH, Mexico

Abstract


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.