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<p>In this work, we have developed a range of organic Donor- π -Acceptor; we are changing the π-spacers by adding novel substitutions (F, CH<sub>3</sub>, and CN) to the base molecule D-TTOxTT-A for dye-sensitized solar cells (DSSCs). Our aim is to improve the photovoltaic performance of these engineered organic dyes. We use the B3LYP (d,p) and TD/CAM-B3LYP (d,p) to study the impact of different types of the introduction of the substitution in the spacer, on the sensitizer characteristics, with the aim of highlighting the links between structure and property. Based on these results, it is possible to use these dyes as promising sensitizers for DSSCs. In addition, M4 could be an ideal compound for high throughput DSSC due to its planar geometry, low energy gap (1.73eV), higher absorption wavelength (449.3nm), longer lifetime (2.366 ns), lower ΔGreg (-0.64 eV), large hardness (-0.869 eV) and reasonable energy reorganization (0.488eV).</p>

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Investigation of the mesmeric effect of substituents in DSSC based on thiophene and oxadiazole. Structural and optoelectronic study using the DFT approach

  • 期刊论文

  • 发表日期：

    2025年3月11日

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  • Fatima Agda,
  • Diae Nebbach,
  • Latifa Louazri,
  • Ouafae Ninis,
  • Imane Merimi,
  • Mohammed Aziz Ajana,
  • Mohammed Bouachrine

摘要

In this work, we have developed a range of organic Donor- π -Acceptor; we are changing the π-spacers by adding novel substitutions (F, CH3, and CN) to the base molecule D-TTOxTT-A for dye-sensitized solar cells (DSSCs). Our aim is to improve the photovoltaic performance of these engineered organic dyes. We use the B3LYP (d,p) and TD/CAM-B3LYP (d,p) to study the impact of different types of the introduction of the substitution in the spacer, on the sensitizer characteristics, with the aim of highlighting the links between structure and property. Based on these results, it is possible to use these dyes as promising sensitizers for DSSCs. In addition, M4 could be an ideal compound for high throughput DSSC due to its planar geometry, low energy gap (1.73eV), higher absorption wavelength (449.3nm), longer lifetime (2.366 ns), lower ΔGreg (-0.64 eV), large hardness (-0.869 eV) and reasonable energy reorganization (0.488eV).