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<p>The development of panchromatic near-infrared (NIR) dyes with robust adsorption stability is crucial for enhancing the efficiency of copper-based dye-sensitized solar cells (Cu-DSSCs). By leveraging the champion dye ZS4 utilized in Cu-DSSCs, we have developed and theoretically investigated a range of dyes using DFT/TDDFT calculations, focusing on the interfacial electronic dynamics of dye@(TiO₂)₈₂. Our findings reveal that dyes incorporating pyrazino[2,3-g]quinoxaline groups, in place of the diphenylquinoxaline group in ZS4, exhibit significantly improved light-harvesting abilities. These dyes display an NIR absorption spectrum that spans the entire UV–visible range while extending into the NIR region. Notably, these dyes maintain intramolecular charge transfer characteristics comparable to ZS4, resulting in a maximum photocurrent density enhancement of 11.5&#xa0;mA/cm<sup>2</sup>. Furthermore, the use of heterocyclic anchoring groups instead of the cyanoacrylic acid group substantially increases the adsorption stability. By meticulously considering various factors influencing dye performance, we identified the pyrazino[2,3-g]quinoxaline-cyclopenta[1,2-b:5,4-b′]dithiophene-2-(1,1-dicyanomethylene) combination as superior to the champion dye ZS4, thereby contributing to the improved efficiency and stability of Cu-DSSCs.</p>

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Computational Molecular Design of New 3D Structured Quinoxaline Dyes With Panchromatic NIR Absorption and Enhanced Stability Enabling Efficient Copper-Based Dye Sensitized Solar Cells

  • 期刊论文

  • 发表日期：

    2025年9月12日

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  • Yuwei Ding,
  • Changyan Zhu,
  • Ji Zhang,
  • Hancheng Zhu

摘要

The development of panchromatic near-infrared (NIR) dyes with robust adsorption stability is crucial for enhancing the efficiency of copper-based dye-sensitized solar cells (Cu-DSSCs). By leveraging the champion dye ZS4 utilized in Cu-DSSCs, we have developed and theoretically investigated a range of dyes using DFT/TDDFT calculations, focusing on the interfacial electronic dynamics of dye@(TiO₂)₈₂. Our findings reveal that dyes incorporating pyrazino[2,3-g]quinoxaline groups, in place of the diphenylquinoxaline group in ZS4, exhibit significantly improved light-harvesting abilities. These dyes display an NIR absorption spectrum that spans the entire UV–visible range while extending into the NIR region. Notably, these dyes maintain intramolecular charge transfer characteristics comparable to ZS4, resulting in a maximum photocurrent density enhancement of 11.5 mA/cm2. Furthermore, the use of heterocyclic anchoring groups instead of the cyanoacrylic acid group substantially increases the adsorption stability. By meticulously considering various factors influencing dye performance, we identified the pyrazino[2,3-g]quinoxaline-cyclopenta[1,2-b:5,4-b′]dithiophene-2-(1,1-dicyanomethylene) combination as superior to the champion dye ZS4, thereby contributing to the improved efficiency and stability of Cu-DSSCs.