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Open AccessArticle

Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles

1
Department of Chemistry, Faculty of Science, Taif University, Taif 21974, Saudi Arabia
2
Department of Physics, Faculty of Science, Taif University, Taif 21974, Saudi Arabia
3
Department of Chemistry, Faculty of Science, South Valley University, Qena 83523, Egypt
*
Author to whom correspondence should be addressed.
Molecules 2020, 25(8), 1813; https://doi.org/10.3390/molecules25081813
Received: 17 March 2020 / Revised: 8 April 2020 / Accepted: 14 April 2020 / Published: 15 April 2020
(This article belongs to the Section Organic Chemistry)
Considering the thiophene unit as an electron-rich heterocycle, it is investigated with the aim of elucidating its potential efficiency for solar cell application. With the introduction of active substituents such as COOEt, CONH2 and CN into the thiophene segment, three novel thieno pyridine sensitizers (6ac), based on donor-acceptor D-π-A construction, are designed and synthesized. The effect of the anchoring groups is investigated based on their molecular orbital’s (MO’s) energy gap (Eg). The electrostatic interaction between the synthesized dyes and metal nanoparticles, namely gold, silver and ruthenium, is believed to improve their performance as organic sensitizers. The dye-sensitized solar cells (DSSCs) are manufactured using the novel diazenyl pyridothiophene dyes, along with their metal nanoparticles conjugates as sensitizers, and were examined for efficiency improvement. Accordingly, using this modification, the photovoltaic performance was significantly improved. The promising results of conjugate (6b/AgNPs), compared with reported organic and natural sensitizers (JSC (1.136 × 10−1 mA/cm2), VOC (0.436 V), FF (0.57) and η (2.82 × 10−2%)), are attributed to the good interaction between the amide, methyl, amino and cyano groups attached to the thiophene pyridyl scaffolds and the surface of TiO2 porous film. Implementation of a molecular modeling study is performed to predict the ability of the thiophene moiety to be used in solar cell applications. View Full-Text
Keywords: tetrahydrobenzothiophenes; thienopyridine; HOMO-LUMO; organic sensitizers; dye-sensitized solar cells; metal nanoparticle; plasmonic tetrahydrobenzothiophenes; thienopyridine; HOMO-LUMO; organic sensitizers; dye-sensitized solar cells; metal nanoparticle; plasmonic
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MDPI and ACS Style

Khalifa, M.E.; Almalki, A.S.A.; Merazga, A.; Mersal, G.A.M. Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles. Molecules 2020, 25, 1813.

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