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<p>To reveal the influence of atom substitutions on the photoelectric properties and charge transfer of the dyes, the D-π-A (donor-π-acceptor) structured zinc porphyrin dye SGT021 was investigated, and three new dyes, SGT021-N1, SGT021-N2, and SGT021-2N, were designed on SGT021 by replacing the carbon-hydrogen (C-H) structure in the 2,1,3-benzothiadiazole unit of the acceptor segment with more electronegative nitrogen atoms. Although the donor and porphyrin-based π-bridge components of the designed dyes were identical to those of SGT021, the new molecules exhibited higher theoretical <i>PCE</i>s due to differences in the acceptor structure. Among the three designed molecules, SGT021-2N exhibited the highest PCE, owing to its higher short-circuit current density (<i>J</i><sub><i>SC</i></sub>) and higher open-circuit voltage (<i>V</i><sub><i>OC</i></sub>). This study suggests that the carbon-to-nitrogen substitution at key positions in the acceptor unit can significantly improve the performance of dye-sensitized solar cells (DSSCs), offering an approach for developing high-performance DSSCs sensitizers.</p>

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Photophysical Properties and Charge Transfer Mechanism of D-π-A Zinc Porphyrin Dyes: Effect of Nitrogen Atom Substitution

  • 期刊论文

  • 发表日期：

    2026年7月22日

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  • Songfeng Li,
  • Jiayu Han,
  • Tao Liu,
  • Zhongkui Zhang,
  • Yuanzuo Li

摘要

To reveal the influence of atom substitutions on the photoelectric properties and charge transfer of the dyes, the D-π-A (donor-π-acceptor) structured zinc porphyrin dye SGT021 was investigated, and three new dyes, SGT021-N1, SGT021-N2, and SGT021-2N, were designed on SGT021 by replacing the carbon-hydrogen (C-H) structure in the 2,1,3-benzothiadiazole unit of the acceptor segment with more electronegative nitrogen atoms. Although the donor and porphyrin-based π-bridge components of the designed dyes were identical to those of SGT021, the new molecules exhibited higher theoretical PCEs due to differences in the acceptor structure. Among the three designed molecules, SGT021-2N exhibited the highest PCE, owing to its higher short-circuit current density (JSC) and higher open-circuit voltage (VOC). This study suggests that the carbon-to-nitrogen substitution at key positions in the acceptor unit can significantly improve the performance of dye-sensitized solar cells (DSSCs), offering an approach for developing high-performance DSSCs sensitizers.