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<p>A series of thiazolothiazole-based non-fused ring acceptors (M1–M6) were designed from a reference TT-TTPA molecule through systematic end-capped engineering. CAM-B3LYP/6-31G(d,p) level of theory employed using time-dependent DFT (TD-DFT) calculations reveal that strategic π-spacer modifications significantly enhance optoelectronic properties. The designed molecule M5 exhibits the most red-shifted absorption (λ<sub>max</sub> = 514&#xa0;nm in chloroform), the narrowest HOMO-LUMO energy gap (E<sub>g</sub> = 4.078&#xa0;eV), and the lowest excitation energy (E<sub>x</sub> = 2.41&#xa0;eV), making it optimal for photocurrent generation. M1 achieves the highest open-circuit voltage (V<sub>OC</sub> = 1.698&#xa0;V) and fill factor (0.9220), ideal for maximizing voltage output. Additional high-potential candidates include M4, with balanced hole/electron reorganization energies (λ<sub>h</sub> = 0.0919&#xa0;eV, λ<sub>e</sub> = 0.1936&#xa0;eV) favoring charge transport, and M6, with a high dipole moment (16.33 D) for improved solubility and a low exciton binding energy (~ 1.64&#xa0;eV) for efficient charge separation. This work not only establishes clear structure-property relationships but also provides a rational computational roadmap, identifying specific molecules (M1, M4, M5, and M6) as key molecules for the experimental synthesis of efficient, solution-processed organic solar cells.</p>

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Weighing the photovoltaic potential of thiazolothiazole-based non-fullerene acceptors as organic solar cell precursors

  • 期刊论文

  • 发表日期：

    2026年7月6日

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  • Ishna Saghir,
  • Yasir Altaf,
  • Muhammad Kamran Shehzad,
  • Hafiz Fazal Ur Rehman,
  • Fahim Ahmed,
  • Syeda Laila Rubab

摘要

A series of thiazolothiazole-based non-fused ring acceptors (M1–M6) were designed from a reference TT-TTPA molecule through systematic end-capped engineering. CAM-B3LYP/6-31G(d,p) level of theory employed using time-dependent DFT (TD-DFT) calculations reveal that strategic π-spacer modifications significantly enhance optoelectronic properties. The designed molecule M5 exhibits the most red-shifted absorption (λmax = 514 nm in chloroform), the narrowest HOMO-LUMO energy gap (Eg = 4.078 eV), and the lowest excitation energy (Ex = 2.41 eV), making it optimal for photocurrent generation. M1 achieves the highest open-circuit voltage (VOC = 1.698 V) and fill factor (0.9220), ideal for maximizing voltage output. Additional high-potential candidates include M4, with balanced hole/electron reorganization energies (λh = 0.0919 eV, λe = 0.1936 eV) favoring charge transport, and M6, with a high dipole moment (16.33 D) for improved solubility and a low exciton binding energy (~ 1.64 eV) for efficient charge separation. This work not only establishes clear structure-property relationships but also provides a rational computational roadmap, identifying specific molecules (M1, M4, M5, and M6) as key molecules for the experimental synthesis of efficient, solution-processed organic solar cells.