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基于基态和激发态之间跃迁过程的DBTTF-TCNB共晶的光热转换机制
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作者 付思姚 何旦 张小涛 《Science China Materials》 SCIE EI CAS CSCD 2024年第1期242-250,共9页
有机共晶,由于其光热转换性质,为光热成像、生物应用和海水淡化等诸多领域带来了希望和活力.然而,有机共晶的光热转换机制尤其缺少详细且深入的理论研究.本研究使用含时密度泛函理论方法探索了激发和去激发过程,并解释了DBTTF-TCNB共晶... 有机共晶,由于其光热转换性质,为光热成像、生物应用和海水淡化等诸多领域带来了希望和活力.然而,有机共晶的光热转换机制尤其缺少详细且深入的理论研究.本研究使用含时密度泛函理论方法探索了激发和去激发过程,并解释了DBTTF-TCNB共晶比其组分单晶具有更高光热转换效率的原因.结果显示,高激发态的高占比促进了非辐射跃迁的发生.基于DBTTF-TCNB共晶中给电子基团和吸电子基团间的电荷转移结果,我们发现给体和受体之间吸引电子的竞争可能会促进光热转换,且给电子基团在共晶结构中也十分重要.这些结果可为光热转换共晶的设计提供理论指导.轨道贡献和电子密度差进一步证明了我们的结论.因此,本研究从量子化学的角度给光热共晶在创新领域的应用提供了理论依据. 展开更多
关键词 光热转换 含时密度泛函理论 激发过程 生物应用 吸电子基团 非辐射跃迁 高激发态 共晶结构
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NIR-II Organic Photothermal Cocrystals with Strong Charge Transfer Interaction for Flexible Wearable Heaters
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作者 Dong Zhang Shuyu Li +6 位作者 Shaosong Gao siyao fu Kexin Liu Dan He Huapeng Liu Xiaotao Zhang Wenping Hu 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2024年第14期1563-1570,共8页
The organic cocrystal strategy has provided a convenient and efficient platform for preparing organic photothermal materials.However,the rapidly directional preparation of cocrystals with desirable photothermal proper... The organic cocrystal strategy has provided a convenient and efficient platform for preparing organic photothermal materials.However,the rapidly directional preparation of cocrystals with desirable photothermal properties remains challenging due to a lack of suitable design ideas.Here,two new photothermal cocrystals,MTC and MFC,based on acceptor molecules(TCNQ and F4TCNQ)with different electron-withdrawing capacities were quickly prepared by the coprecipitation method,aiming to explore the effect of charge transfer(CT)interaction on photothermal properties.Compared with MTC,the stronger intermolecular CT interaction in MFC facilitates extending the absorption range(from the NIR-I to the NIR-II region)and enhancing the non-radiative transition process.Under the 808 nm laser irradiation,the photothermal conversion efficiency(PCE)of MFC is 54.6%,whereas MTC displays a mere 36.8%.The MFC cocrystal was further combined with a flexible polymer substrate(HPDMS)to prepare a flexible wearable heater(HPDMS@MFC),which exhibits excellent NIR-II photothermal performance.This work points out a research direction for the rapid assembly of efficient photothermal cocrystals and additionally provides an extensive application prospect for organic photothermal cocrystals in the field of wearable devices. 展开更多
关键词 Organic photothermal cocrystals Charge transfer NiR-II region Density functional calculations Flexible wearable heaters Crystal engineering Orbital hybridization Fluorides
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