摘要：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.

摘要：The advancement in grazing incidence X-ray scattering(GIWAXS)techniques at synchrotron radiation facilities has significantly deepened our understanding of semiconducting ***,investigation of ultrathin polymer films under tensile conditions poses challenge,primarily due to limitations associated with the lack of suitable sample preparation methods and new stretching *** study addresses these limitations by designing and developing an in-situ temperature-controllable stretching sample stage,which enables real-time structural measurements of ultrathin polymer films at Beijing Synchrotron Radiation *** particular,we report,for the first time,in-situ GIWAXS results of representative semiconducting polymer thin films under variable-temperature *** research has overcome the limitations imposed by sample constraints,thus facilitating the achievement of valuable insights into the behavior of ultrathin polymer films under tensile *** changes in the molecular ordering and packing within the polymer thin films as a result of increasing applied strain and temperature have been *** study promotes future developments in the field,thus enabling the design and optimization of intrinsically stretchable electronic devices and other technologically relevant applications.

摘要：Carbon dots(CDs)are a fascinating new class of fluorescent nanomaterials,yet the understanding of the fluorescent origin of CDs still lags well behind their *** key challenges for unveiling the fluorescent mechanism of CDs relate to the insufficient basis for structural *** work presents a temperature-gradient route to control the bottom-up approach of CDs,enabling the precise structural characterization of intermediates and the establishment of definite structure-property relationships,akin to the domino reaction synthesis of complex natural products from small organic *** the binary components citric acid and meta-dimethylaminophenol generated CDs as a case study,their emissive mechanism,particularly the unique excitation-dependent fluorescence behavior,is reasonably explained and supported by structural evaluation through retrosynthetic *** formation process of CDs is investigated using a combination of spectroscopic,thermal,and theoretical calculation techniques,demonstrating the significant potential of the temperature-gradient route in the exploration structure-property relationships and guiding the rational design of advanced CD applications.