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Enhancing Spin-orbital Coupling in Deep-blue/blue TADF Emitters by Minimizing the Distance from the Heteroatoms in Donors to Acceptors
Chemical Engineering Journal ( IF 15.1 ) Pub Date : 2020-11-04 , DOI: 10.1016/j.cej.2020.127591
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

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.



中文翻译:

通过使供体中的杂原子与受体之间的距离最小化来增强深蓝/蓝色TADF发射体中的自旋轨道耦合

如何提高深蓝色/蓝色热激活延迟荧光(TADF)材料的反向系统间交叉(RISC)速率仍然是一个难题。尽管很少研究杂原子的位置与SOC之间的关系,但掺入杂原子可以有效地增强其单重态和三重态之间的自旋轨道耦合(SOC),从而增强其RISC过程。在这里,我们设计并合成了六种具有不同类型和位置的杂原子的类似TADF材料。揭示出使供体中的杂原子到受体的距离最小化可以显着增强杂原子对单重态和三重态的自然过渡轨道的贡献,促进它们的n-π*过渡比例,并由此提高它们之间的SOC。结果是,-1分别加快了RISC流程。基于它们的深蓝色/蓝色TADF制成的器件显示出高效率和低效率滚降。这些发现为进一步设计含有杂原子的高性能深蓝色/蓝色TADF材料提供了指导。

更新日期:2020-11-04
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