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<p>This study reports the invention of novel azo dyes that have not been synthesized or recorded for dye-sensitized solar cells (DSSCs) utilizing catechol. The synthesized azo dyes were characterized using FT-IR, <sup>13</sup>C NMR, <sup>1</sup>H NMR, UV–vis. absorption, and HR-MS spectroscopic techniques. The electronic and charge transport characteristics of azo dyes were examined utilizing DFT and TD-DFT (B3LYP, M06-2X, wB97XD, and PBE as functionals and 6-311++G(d,p) and mixed basis set as the basis set). Attributes of the azo dyes have been found by estimating E<sub>HOMO</sub>, E<sub>LUMO</sub>, λ<sub>max</sub>, E<sub>ex</sub>, LHE&#xa0;(light-harvesting efficiency), ΔG<sup>reg</sup>&#xa0;(the regeneration free energy), and ΔG<sup>inject</sup>&#xa0;(the injection free energy). The efficiency of the synthesized azo dyes in DSSCs was assessed. The O5 dye, with an S-CH<sub>3</sub> attachment, had a theoretical minimum the ΔG<sup>reg</sup> of 1.050&#xa0;eV and the highest measured V<sub>oc</sub> of 0.555&#xa0;V. Furthermore, the regeneration rate constant for halogen-bonded dyes is anticipated to be greater in the brominated dye, as the covalent radius of bromine exceeds that of chlorine. The PCE values of the bromine-bonded dye were higher than those of the chlorine-bonded dye, suggesting a higher k<sub>reg</sub> value. The top-performing device (O6 dye, with Br attachment) demonstrated a PCE of 1.61% along with superior solar cell properties. Ultimately, our findings suggest that the azo dyes could be a promising option for future renewable energy generation through low-cost DSSCs.</p>

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An assessment of the photovoltaic characteristics of some azo dyes for dye-sensitized solar cells: insights from experimental and theoretical studies

  • 期刊论文

  • 发表日期：

    2025年7月18日

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  • K. Ozel,
  • A. Atilgan,
  • N. Akdogan,
  • E. B. Yurdakul,
  • G. Dilek,
  • A. Yildiz,
  • A. Disli,
  • Y. Erdogdu

摘要

This study reports the invention of novel azo dyes that have not been synthesized or recorded for dye-sensitized solar cells (DSSCs) utilizing catechol. The synthesized azo dyes were characterized using FT-IR, 13C NMR, 1H NMR, UV–vis. absorption, and HR-MS spectroscopic techniques. The electronic and charge transport characteristics of azo dyes were examined utilizing DFT and TD-DFT (B3LYP, M06-2X, wB97XD, and PBE as functionals and 6-311++G(d,p) and mixed basis set as the basis set). Attributes of the azo dyes have been found by estimating EHOMO, ELUMO, λmax, Eex, LHE (light-harvesting efficiency), ΔGreg (the regeneration free energy), and ΔGinject (the injection free energy). The efficiency of the synthesized azo dyes in DSSCs was assessed. The O5 dye, with an S-CH3 attachment, had a theoretical minimum the ΔGreg of 1.050 eV and the highest measured Voc of 0.555 V. Furthermore, the regeneration rate constant for halogen-bonded dyes is anticipated to be greater in the brominated dye, as the covalent radius of bromine exceeds that of chlorine. The PCE values of the bromine-bonded dye were higher than those of the chlorine-bonded dye, suggesting a higher kreg value. The top-performing device (O6 dye, with Br attachment) demonstrated a PCE of 1.61% along with superior solar cell properties. Ultimately, our findings suggest that the azo dyes could be a promising option for future renewable energy generation through low-cost DSSCs.