窄带
激发态
激子
电子
共振(粒子物理)
荧光
材料科学
电荷(物理)
二面角
分子
化学
化学物理
分子物理学
核磁共振
原子物理学
物理
光学
凝聚态物理
有机化学
量子力学
氢键
作者
Ping Li,Yewen Zhang,Qixin Lv,Chaoyang Sun,Wenjing Li,Cefeng Zhou,Runfeng Chen
标识
DOI:10.1021/acs.jpclett.3c02175
摘要
Multiple resonance thermally activated delayed fluorescence (MR-TADF) materials have attracted increasing attention because of their 100% exciton utilization capability and narrowband emissions. However, it remains a formidable challenge to develop such red materials. Herein, we perform a theoretical investigation on the design of red narrowband TADF materials via manipulating the MR-charge transfer (CT) hybrid proportion by regulating the types of MR cores and peripheral electron-donating units. The results indicate that the MR-CT proportion in the excited states is closely relevant to the frontier molecular orbital (FMO)/hole-electron overlap, which is mainly determined by the dihedral angle between the MR cores and the peripheral units for the MR donor-acceptor molecules. The electron-donating ability of the peripheral substituents has little influence on the FMO/hole-electron overlap. Finally, c1-a and c2-a with red narrowband emissions were revealed. These findings with rich physical insights into the structure-property relationship should provide important clues for designing red narrowband optoelectronic materials.
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