杂原子
单重态
轨道能级差
系统间交叉
深蓝色
光化学
材料科学
化学
分子
有机化学
物理
戒指(化学)
激发态
原子物理学
作者
Minghan Cai,Morgan Auffray,Dongdong Zhang,Yuewei Zhang,Ryo Nagata,Zesen Lin,Xun Tang,Chin‐Yiu Chan,Yi‐Ting Lee,Tianyu Huang,Xiaozeng Song,Youichi Tsuchiya,Chihaya Adachi,Lian Duan
标识
DOI:10.1016/j.cej.2020.127591
摘要
How to enhance the reverse intersystem crossing (RISC) rates of deep-blue/blue thermally activated delayed fluorescent (TADF) materials remains a difficult task to be solved. Incorporating heteroatoms can effectively enhance the spin-orbital coupling (SOC) between their singlet and triplet states, and boost their RISC processes thereby, though the relationship between the locations of heteroatoms and SOC remains rarely studied. Here, we have designed and synthesized six analogous TADF materials with different types and locations of heteroatoms. It is revealed that minimizing the distance from the heteroatoms in donors to acceptors can significantly enhance the contribution of heteroatoms to the natural transition orbitals of singlet and triplet states, promote their n-π* transition proportion, and enhance the SOC between them thereby. As a result, the maximum spin-orbital coupling matrix elements (SOCMEs) of deep-blue TADF material BFCZPZ1 containing heteroatom O and blue TADF material BTCZPZ1 containing heteroatom S are as high as 0.311 and 0.980 cm−1, respectively, which accelerate their RISC processes. Fabricated deep-blue/blue TADF devices based on them exhibit high efficiencies with low efficiency roll-off. These findings provide a guideline in further designing high performance deep-blue/blue TADF materials containing heteroatoms.
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