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<p>Non-fullerene acceptors (NFAs) provide improved solar cell efficiency and design versatility. This study involved the design&#xa0;of selenazole-based molecules (<b>SPM1–SPM10</b>) featuring an A1–<i>π</i>–A2–<i>π</i>–A1 architecture, achieved by modifying the <b>SPMR</b> reference by the inclusion of selenophene spacer&#xa0;and benzothiophene-based acceptors. DFT/TD-DFT methods were used at the M06/6-311G(<i>d</i>,<i>p</i>) level to perform various analyses&#xa0;including the FMOs, UV–Vis spectra, DOS, exciton&#xa0;binding energy, TDM, and open-circuit voltage (<i>V</i><sub>oc</sub>)&#xa0;to investigate the optoelectronic characteristics. The results showed reduced energy gaps (2.059–2.274&#xa0;eV), red-shifted absorption (751.419–807.662&#xa0;nm), and low exciton&#xa0;binding energies (0.524–0.569&#xa0;eV), hence corroborating efficient charge separation. Among all, <b>SPM6</b> exhibited promising optical properties such as&#xa0;the least energy gap (<i>E</i><sub>gap</sub> = 2.059&#xa0;eV) and highest absorption (λ<sub>max</sub> = 807.662&#xa0;nm). These chromophores also showed significant photovoltaic properties (<i>V</i><sub>oc</sub> = 1.601–1.929&#xa0;V). Thus, they represent promising contenders for next-generation organic solar cells.</p>

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Exploration of intriguing photovoltaic performance of selenophene-based functionalized A1–π–A2–π–A1-type materials: a DFT-based model study

  • 期刊论文

  • 发表日期：

    2026年3月24日

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  • Sadia Jamal,
  • Muhammad Arshad,
  • Kousar Imran,
  • Khalid Mahmood,
  • Khansa Gull,
  • Muhammad Nadeem Akhtar,
  • Norah Alhokbany,
  • Muhammad Imran

摘要

Non-fullerene acceptors (NFAs) provide improved solar cell efficiency and design versatility. This study involved the design of selenazole-based molecules (SPM1–SPM10) featuring an A1–π–A2–π–A1 architecture, achieved by modifying the SPMR reference by the inclusion of selenophene spacer and benzothiophene-based acceptors. DFT/TD-DFT methods were used at the M06/6-311G(d,p) level to perform various analyses including the FMOs, UV–Vis spectra, DOS, exciton binding energy, TDM, and open-circuit voltage (Voc) to investigate the optoelectronic characteristics. The results showed reduced energy gaps (2.059–2.274 eV), red-shifted absorption (751.419–807.662 nm), and low exciton binding energies (0.524–0.569 eV), hence corroborating efficient charge separation. Among all, SPM6 exhibited promising optical properties such as the least energy gap (Egap = 2.059 eV) and highest absorption (λmax = 807.662 nm). These chromophores also showed significant photovoltaic properties (Voc = 1.601–1.929 V). Thus, they represent promising contenders for next-generation organic solar cells.