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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-Emitting Diodes: Emission Mechanism and Molecular Design
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Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-Emitting Diodes: Emission Mechanism and Molecular Design

机译:白色有机发光二极管中热活化延迟荧光发射器的理论研究:排放机理和分子设计

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摘要

Employing dual-emission thermally activated delayed fluorescence (TADF) molecules to fabricate single emitters in highly efficient white organic light-emitting diodes (WOLEDs) is still a challenge. In this work, a systematic study on the luminescence mechanism of three TADF molecules with blue-orange dual emission is performed. It is found that the quasi-axial (ax) conformer is responsible for blue normal fluorescence (NF), while the quasi-equatorial (eq) conformer is responsible for orange TADF. In addition, the upconversion for the TADF molecules happens from the first triplet state (TO and the second triplet state (T-2) to the first singlet state (S-1) in the quasi-equatorial conformers. In addition, the transition from T-1 to S-1 and T-2 to S-1 also happens in the process of conformation transformation. Besides, our study also indicates that the donor with an asymmetric bond length in the six-membered ring could favor the generation of dual conformations and dual emission. Some molecules with PTZ or PXZ as donors are predicted as potential emitters with white light emission. Our research would favor the design of TADF emitters with dual emission in WOLEDs.
机译:使用双发射热活化的延迟荧光(TADF)分子在高效的白色有机发光二极管(Woled)中制造单个发射器仍然是一个挑战。在这项工作中,进行了对具有蓝橙色双发射的三个TADF分子的发光机制的系统研究。发现准轴向(AX)符合材料负责蓝色正常荧光(NF),而准赤道(EQ)符合特器负责橙色TADF。另外,在准逆转器中的第一个三重态状态(to和第二三态状态(t-2)中发生塔德分子的上变化发生在准逆转器中的第一单态状态(s-1)。此外,过渡到T-1至S-1和T-2至S-1也发生在构象转化的过程中。此外,我们的研究还表明,六元环中具有不对称键长的供体可能有利于双重的产生构象和双发射。具有PTZ或PXZ作为供体的一些分子预测为具有白光发射的潜在发射器。我们的研究将有利于TADF发射器的设计在狼群中的双重发射。

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