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<p>The growth of high-quality organic single crystals is essential for probing intrinsic optoelectronic properties and molecular packing. However, the conventional vapor- and liquid-phase methods fail for structurally complex molecules like the non-fullerene acceptor (NFA) Y6, where thermal instability and steric hindrance from branched sidechains inhibit crystallization. Here, we report an additive-directed cocrystallization strategy to grow Y6-additive cocrystals (YACs) with controlled morphology and tunable thicknesses (18 nm to 341 nm). The single-crystal structure is determined by Micro Electron Diffraction Technology at first time. Growth mechanism studies reveal that additive molecules mitigate sidechain interference by enabling configuration coupling of π-π stacking, yielding YACs with central length of 450 μm and largest lengths of 1.5 mm. Generalizability is demonstrated across 10 kinds of Y6-like NFAs with axial/central symmetry and 2 kinds of effective additives. Most of YACs exhibit strong second harmonic generation (SHG) response. This work establishes a paradigm of single-crystal growth for structurally hindered complex molecules and provides a crystallographic basis for investigating the optoelectronic properties.</p>

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Single-crystal growth of complex non-fullerene acceptor molecules via cocrystallization

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月25日

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  • Zhuhua Xu,
  • Haocheng Tang,
  • Wenxing Luo,
  • Yuan Li,
  • Qiang Lv,
  • Linqing Qiu,
  • Qingsong Tao,
  • Sheng Ni,
  • Chengcheng Wu,
  • Zhanpeng Wang,
  • Zilong Ye,
  • Rui Zhang,
  • Ning Zhou,
  • Changlong Liu,
  • Jing Li,
  • Mingjie Liu,
  • Xue-Dong Wang,
  • Zheng Liu,
  • Liang-Sheng Liao,
  • Hongxing Dong,
  • Long Zhang,
  • Jingzhou Li

摘要

The growth of high-quality organic single crystals is essential for probing intrinsic optoelectronic properties and molecular packing. However, the conventional vapor- and liquid-phase methods fail for structurally complex molecules like the non-fullerene acceptor (NFA) Y6, where thermal instability and steric hindrance from branched sidechains inhibit crystallization. Here, we report an additive-directed cocrystallization strategy to grow Y6-additive cocrystals (YACs) with controlled morphology and tunable thicknesses (18 nm to 341 nm). The single-crystal structure is determined by Micro Electron Diffraction Technology at first time. Growth mechanism studies reveal that additive molecules mitigate sidechain interference by enabling configuration coupling of π-π stacking, yielding YACs with central length of 450 μm and largest lengths of 1.5 mm. Generalizability is demonstrated across 10 kinds of Y6-like NFAs with axial/central symmetry and 2 kinds of effective additives. Most of YACs exhibit strong second harmonic generation (SHG) response. This work establishes a paradigm of single-crystal growth for structurally hindered complex molecules and provides a crystallographic basis for investigating the optoelectronic properties.