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<p>In our previous study, we designed and analyzed 12 metal-free organic (MFO) dyes based on the WS-9 dye structure, adopting the D–A*–π–A configuration (A-series). Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we explored their geometrical, optical, and intramolecular charge transfer (ICT) properties, highlighting the effects of donor strength and electron-donating group (EDG) substitution. However, the influence of replacing the auxiliary acceptor with an auxiliary donor–resulting in a D–D*–π–A configuration (B-series) remained unexplored. In this follow-up work, we introduce a complementary series of 12 dyes incorporating the same donor units (indoline and 2-diphenylaminothiophene), but substituting benzothiadiazole with a dihydropyrrolo[3,2-b]pyrrole moiety as the auxiliary donor. DFT and TD-DFT calculations were conducted to evaluate the structural, electronic, and optical properties of these new dyes. Additionally, dye adsorption on TiO₂ clusters was modeled to simulate dye–semiconductor interactions under realistic DSSC conditions, enabling a detailed comparison between the original A-series and the newly developed B-series dyes. A key extension of this study includes the integration of the A-series dyes into DSSC-level simulations, allowing structure–property–performance correlations to be established across all 25 dyes. The results show that the D–D*–π–A configuration enhances molecular planarity, lowers energy gaps, and improves charge transfer efficiency compared to the D–A*–π–A counterparts. This work not only extends the findings of the original study but also offers comprehensive insight into the design of high-performance MFO sensitizers for dye-sensitized solar cell (DSSC) applications.</p> Graphical Abstract <p></p>

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Enhancing DSSC Performance Via Comparative Design of D–A–π–A and D–D–π–A Organic Dyes: DFT Calculations of Structure–property Correlation

  • 期刊论文

  • 发表日期：

    2026年3月24日

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  • Ruba Alolyan,
  • Fay Alyahya,
  • Nuha Alsmani,
  • Ohoud Al-Qurashi,
  • Nuha Wazzan

摘要

In our previous study, we designed and analyzed 12 metal-free organic (MFO) dyes based on the WS-9 dye structure, adopting the D–A*–π–A configuration (A-series). Using density functional theory (DFT) and time-dependent DFT (TD-DFT), we explored their geometrical, optical, and intramolecular charge transfer (ICT) properties, highlighting the effects of donor strength and electron-donating group (EDG) substitution. However, the influence of replacing the auxiliary acceptor with an auxiliary donor–resulting in a D–D*–π–A configuration (B-series) remained unexplored. In this follow-up work, we introduce a complementary series of 12 dyes incorporating the same donor units (indoline and 2-diphenylaminothiophene), but substituting benzothiadiazole with a dihydropyrrolo[3,2-b]pyrrole moiety as the auxiliary donor. DFT and TD-DFT calculations were conducted to evaluate the structural, electronic, and optical properties of these new dyes. Additionally, dye adsorption on TiO₂ clusters was modeled to simulate dye–semiconductor interactions under realistic DSSC conditions, enabling a detailed comparison between the original A-series and the newly developed B-series dyes. A key extension of this study includes the integration of the A-series dyes into DSSC-level simulations, allowing structure–property–performance correlations to be established across all 25 dyes. The results show that the D–D*–π–A configuration enhances molecular planarity, lowers energy gaps, and improves charge transfer efficiency compared to the D–A*–π–A counterparts. This work not only extends the findings of the original study but also offers comprehensive insight into the design of high-performance MFO sensitizers for dye-sensitized solar cell (DSSC) applications.

Graphical Abstract