<p>Organic cocrystals have become increasingly prevalent in a variety of research domains, owing to the simple preparation, cost-effectiveness, and highly tunable properties. Particularly, the strong charge transfer (CT) interactions in cocrystals render them promising candidates for high-efficiency photothermal conversion materials. However, the majority of reported organic photothermal cocrystals exhibit planar and rigid π-conjugated structures, which restrict molecular vibrations while simultaneously impeding non-radiative dissipation processes—ultimately hindering the enhancement of photothermal conversion performance. Herein, we design a novel non-planar photothermal NMTQ cocrystal, which shows a broadband absorption range of 220–2000 nm and high photothermal conversion efficiencies from ultraviolet (UV) to near-infrared (NIR)-II region. Quantum chemical calculations have been utilized to demonstrate that the distorted butterfly-like conformation in NMTQ is conducive to non-radiative transitions via higher non-adiabatic couplings (NACs) and lower spatial overlap integral (<i>S</i><sub>r</sub>). An interfacial solar evaporation system was constructed using NMTQ cocrystals, achieving an evaporation rate of 2.158 kg m<sup>−2</sup> h<sup>−1</sup> with 94.96% solar-to-vapor conversion efficiency under 1 Sun irradiation. The photothermal platform demonstrated simultaneous contaminant removal functionality, establishing a sustainable strategy for clean water production through rational photothermal material design.</p>

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Broadband-absorbing structurally distorted cocrystal with enhanced nonradiative decay for solar interfacial water evaporation

  • Yi Su,
  • Zefei Zheng,
  • Lingjie Sun,
  • Wenzhe Sun,
  • Yongqi Zhang,
  • Huapeng Liu,
  • Chenfei Yang,
  • Shouzhen Li,
  • Miaoyu Wang,
  • Xing Chen,
  • Shuaishuai Ding,
  • Fangxu Yang,
  • Xiaotao Zhang

摘要

Organic cocrystals have become increasingly prevalent in a variety of research domains, owing to the simple preparation, cost-effectiveness, and highly tunable properties. Particularly, the strong charge transfer (CT) interactions in cocrystals render them promising candidates for high-efficiency photothermal conversion materials. However, the majority of reported organic photothermal cocrystals exhibit planar and rigid π-conjugated structures, which restrict molecular vibrations while simultaneously impeding non-radiative dissipation processes—ultimately hindering the enhancement of photothermal conversion performance. Herein, we design a novel non-planar photothermal NMTQ cocrystal, which shows a broadband absorption range of 220–2000 nm and high photothermal conversion efficiencies from ultraviolet (UV) to near-infrared (NIR)-II region. Quantum chemical calculations have been utilized to demonstrate that the distorted butterfly-like conformation in NMTQ is conducive to non-radiative transitions via higher non-adiabatic couplings (NACs) and lower spatial overlap integral (Sr). An interfacial solar evaporation system was constructed using NMTQ cocrystals, achieving an evaporation rate of 2.158 kg m−2 h−1 with 94.96% solar-to-vapor conversion efficiency under 1 Sun irradiation. The photothermal platform demonstrated simultaneous contaminant removal functionality, establishing a sustainable strategy for clean water production through rational photothermal material design.