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Novel D-π-A structure featuring organic molecules (M1-M5) with indole donor group derivatives (D) and cyan acrylic acid as the acceptor (A) has been proposed for potential application in dye-sensitized solar cells (DSSCs). The incorporation of thiophene and benzodithiophene-based π-spacers not only amplifies the conjugation of dye sensitizers but also introduces a strategic design to enhance electron transport properties. This improvement is further augmented by the addition of an external donor unit. The cumulative impact of these modifications offers a promising avenue for advancing the capabilities of dye sensitizers, particularly in facilitating efficient charge transfer processes. The impact of these structural modifications on the electronic, optical, and photovoltaic characteristics of the dyes was evaluated in both isolated states and THF solvent, both before and after binding to a TiO2 cluster using quantum chemistry modeling (DFT/TD-DFT). The robust interactions observed between the dyes and the (TiO2)9 surface strongly support the potential of these modifications to enhance the electron injection process. This affirmation is further substantiated by our examination of the highest occupied molecular orbital and lowest unoccupied molecular orbital spatial distribution within the dye-TiO2 system.

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Electron Transfer Mechanism from D- \(\uppi \) -A Metal-Free Organic Dyes to TiO2 Surface: A Theoretical Exploration with Insights into New Materials

  • 章节

  • 发表日期：

    2025年

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  • Mohammed Elkabous,
  • Mohammed Ouachekradi,
  • Chaymae Sergent,
  • Yasser Karzazi

摘要

Novel D-π-A structure featuring organic molecules (M1-M5) with indole donor group derivatives (D) and cyan acrylic acid as the acceptor (A) has been proposed for potential application in dye-sensitized solar cells (DSSCs). The incorporation of thiophene and benzodithiophene-based π-spacers not only amplifies the conjugation of dye sensitizers but also introduces a strategic design to enhance electron transport properties. This improvement is further augmented by the addition of an external donor unit. The cumulative impact of these modifications offers a promising avenue for advancing the capabilities of dye sensitizers, particularly in facilitating efficient charge transfer processes. The impact of these structural modifications on the electronic, optical, and photovoltaic characteristics of the dyes was evaluated in both isolated states and THF solvent, both before and after binding to a TiO2 cluster using quantum chemistry modeling (DFT/TD-DFT). The robust interactions observed between the dyes and the (TiO2)9 surface strongly support the potential of these modifications to enhance the electron injection process. This affirmation is further substantiated by our examination of the highest occupied molecular orbital and lowest unoccupied molecular orbital spatial distribution within the dye-TiO2 system.