Yurdakul E. B., Adak E., Ozel K., Atilgan A., Akdogan N., Erdogdu Y., ...More
Engineering Research Express, vol.8, no.13, pp.1-39, 2026 (ESCI)
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Publication Type:
Article / Article
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Volume:
8
Issue:
13
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Publication Date:
2026
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Doi Number:
10.1088/2631-8695/ae7d8c
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Journal Name:
Engineering Research Express
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Journal Indexes:
Emerging Sources Citation Index (ESCI)
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Page Numbers:
pp.1-39
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Gazi University Affiliated:
Yes
Abstract
Abstract
Herein, we report the design and comprehensive investigation of a series of tetrazole-anchored azo dyes (O1Y-O4Y) to elucidate the role of donor substituents in governing interfacial chargetransfer processes in DSSCs. Combined experimental characterization and DFT/TD-DFT analyses reveal that tetrazole anchoring significantly strengthens electronic coupling with TiO₂, enabling highly favorable electron injection (ΔG inject = -1.34 to -1.39 eV) while effectively suppressing recombination. Among the series, the thioether-substituted O1Y dye delivers superior performance (JSC = 4.59 mA cm -2 , PCE = 1.75%), whereas halogen-substituted analogues exhibit diminished efficiency due to unfavorable energetic alignment and increased reorganization losses. Notably, O1Y achieves a 316% enhancement in efficiency relative to its nitrile-anchored counterpart. These findings establish anchoring-group engineering as a decisive strategy for modulating interfacial energetics and advancing the performance of DSSCs beyond conventional molecular design approaches.