Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells
Joint Authors
Soto-Rojo, Rody
Baldenebro-López, Jesús
Glossman-Mitnik, Daniel
Source
International Journal of Photoenergy
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-01-18
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Soto-Rojo, Rody& Baldenebro-López, Jesús& Glossman-Mitnik, Daniel. 2016. Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells. International Journal of Photoenergy،Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1106503
Modern Language Association (MLA)
Soto-Rojo, Rody…[et al.]. Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells. International Journal of Photoenergy No. 2016 (2016), pp.1-8.
https://search.emarefa.net/detail/BIM-1106503
American Medical Association (AMA)
Soto-Rojo, Rody& Baldenebro-López, Jesús& Glossman-Mitnik, Daniel. Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells. International Journal of Photoenergy. 2016. Vol. 2016, no. 2016, pp.1-8.
https://search.emarefa.net/detail/BIM-1106503
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1106503