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<p>Tilde-shaped non-fullerene acceptors based on 9-dioctylfluorene[2,3-b]benzo[d]thiophene (BTF) fused-ring backbones and 1,1-dicyano-methylene-3-indanone (IC) end groups were designed and investigated for organic solar cells (OSCs). A series of BTFIC derivatives (GM1-GM8) was characterized using density functional theory (DFT) and time-dependent DFT to explore their structural, electronic, and optical properties. The designed molecules exhibit deeper HOMO levels, higher extinction coefficients, and favorable charge transport parameters compared to the reference molecule. Among them, GM4 exhibits the smallest optical gap (2.05 eV) and strong absorption, resulting in efficient charge transfer in the GM4/PTB7-Th blend. These results demonstrate that rational modification of BTFIC acceptors can effectively tune optoelectronic properties, providing promising strategies for the development of high-performance OSC materials.</p>

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Structural engineering of fluorene-based fused-ring containing molecular acceptors for efficient organic photovoltaics

  • 期刊论文

  • 发表日期：

    2025年11月8日

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  • Parsa Saeed,
  • Zobia Irshad,
  • Riaz Hussain,
  • Rao Aqil Shehzad,
  • Hany W. Darwish,
  • Muhammad Adnan

摘要

Tilde-shaped non-fullerene acceptors based on 9-dioctylfluorene[2,3-b]benzo[d]thiophene (BTF) fused-ring backbones and 1,1-dicyano-methylene-3-indanone (IC) end groups were designed and investigated for organic solar cells (OSCs). A series of BTFIC derivatives (GM1-GM8) was characterized using density functional theory (DFT) and time-dependent DFT to explore their structural, electronic, and optical properties. The designed molecules exhibit deeper HOMO levels, higher extinction coefficients, and favorable charge transport parameters compared to the reference molecule. Among them, GM4 exhibits the smallest optical gap (2.05 eV) and strong absorption, resulting in efficient charge transfer in the GM4/PTB7-Th blend. These results demonstrate that rational modification of BTFIC acceptors can effectively tune optoelectronic properties, providing promising strategies for the development of high-performance OSC materials.