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<p>The study examines the development of D-D-π-A organic sensitizers (D2–D4) to use in dye-sensitized solar cell (DSSC) applications. These dyes have been designed by substituting the π-bridge unit (benzothiadiazole) of an existing dye (D1) with diketopyrrolopyrrole (DPP) units. Calculations of theoretical parameters, such as structural, electronic, optical, and photovoltaic characteristics, were carried out using density functional theory (DFT) and time-dependent DFT (TD-DFT). The results indicated that D2–D4 exhibited a higher degree of planarity compared to D1, which is beneficial for intramolecular charge transfer (ICT) processes. Energy level analysis revealed that the HOMO/LUMO states of the sensitizers are aligned with the HOMO/LUMO states of the TiO<sub>2</sub> substrate, thus facilitating electron injection into the conduction band of TiO<sub>2</sub> and subsequent regeneration of the sensitizer. Among all the investigated sensitizers, D4 exhibited the best performance; specifically, it had the least energy gap between the HOMO and LUMO states (1.69&#xa0;eV), the largest wavelength range within the visible spectrum, and the largest charge transfer capacity. Photovoltaic performance simulations of D2–D4 each showed a larger calculated performance compared to D1. Most notably, D4 exhibited excellent open circuit voltage (V<sub>OC</sub> = 0.87&#xa0;eV) and fill factor (FF = 0.71) values, as well as the largest short circuit current density (J<sub>SC</sub> = 24.02&#xa0;mA&#xa0;cm<sup>−2</sup>), resulting in a maximum power conversion efficiency (PCE) of 14.83%. These results demonstrate the potential of DPP as a π-bridge unit to create effective organic sensitizers for DSSC applications.</p>

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Design of novel D-D-π-A sensitizers for DSSC applications: Impact of diketopyrrolopyrrole (DPP) π-bridge on the optoelectronic and photovoltaic properties

  • 期刊论文

  • 发表日期：

    2026年1月17日

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  • Mohammed Ouachekradi,
  • Yasser Karzazi

摘要

The study examines the development of D-D-π-A organic sensitizers (D2–D4) to use in dye-sensitized solar cell (DSSC) applications. These dyes have been designed by substituting the π-bridge unit (benzothiadiazole) of an existing dye (D1) with diketopyrrolopyrrole (DPP) units. Calculations of theoretical parameters, such as structural, electronic, optical, and photovoltaic characteristics, were carried out using density functional theory (DFT) and time-dependent DFT (TD-DFT). The results indicated that D2–D4 exhibited a higher degree of planarity compared to D1, which is beneficial for intramolecular charge transfer (ICT) processes. Energy level analysis revealed that the HOMO/LUMO states of the sensitizers are aligned with the HOMO/LUMO states of the TiO2 substrate, thus facilitating electron injection into the conduction band of TiO2 and subsequent regeneration of the sensitizer. Among all the investigated sensitizers, D4 exhibited the best performance; specifically, it had the least energy gap between the HOMO and LUMO states (1.69 eV), the largest wavelength range within the visible spectrum, and the largest charge transfer capacity. Photovoltaic performance simulations of D2–D4 each showed a larger calculated performance compared to D1. Most notably, D4 exhibited excellent open circuit voltage (VOC = 0.87 eV) and fill factor (FF = 0.71) values, as well as the largest short circuit current density (JSC = 24.02 mA cm−2), resulting in a maximum power conversion efficiency (PCE) of 14.83%. These results demonstrate the potential of DPP as a π-bridge unit to create effective organic sensitizers for DSSC applications.