Design of high-performance circularly polarized multiple resonance-based TADF materials via participatory chiral perturbation,Journal of Materials Chemistry C

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Design of high-performance circularly polarized multiple resonance-based TADF materials via participatory chiral perturbation
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2023-02-23 , DOI: 10.1039/d2tc05229f
Ping Li ₁ , Wenjing Li ₁ , Qixin Lv ₁ , Runfeng Chen ₁ , Chao Zheng ₁

Affiliation

Multiple-resonance thermally activated delayed fluorescence (MR-TADF) materials have attracted tremendous attention recently, but it remains a formidable challenge to design circularly polarized MR-TADF (CP-MR-TADF) emitters concurrently exhibiting high quantum efficiency, narrowband emission and high dissymmetry factor. Here, we perform a systematic theoretical investigation on the design of high-performance CP-MR-TADF materials via participatory chiral perturbation by regulating the introduction modes of peripheral groups and types of electron-donating chiral perturbation units capable of directly participating in the TADF emission. The designed molecules maintain the multiple-resonance characteristics with narrowband emissions after the introduction of chiral units. And, the meta-PhCN-based and PhCN-free molecules with the moderate electron-donating chiral unit of BAM exhibit excellent performance in light of the narrowband emissions, large dissymmetry factors, facile reverse intersystem crossing channels with large spin–orbit coupling values and efficient fluorescence radiative rates. It was found that the small centroid distance between the chiral unit and the multiple-resonance B/N skeleton, and the obvious chiral unit participation in the frontier molecular orbital distributions should be two key factors in realizing a large degree of chiral perturbation of the circularly polarized luminescent (CPL) signals of materials. These findings and insights are important as they reveal the structure–property relationship of CP-MR-TADF materials constructed using a chiral perturbation strategy, providing an in-depth understanding of the design of such high-performance materials.

中文翻译：

通过参与手性微扰设计高性能圆偏振多共振 TADF 材料

近年来，多共振热激活延迟荧光（MR-TADF）材料引起了极大的关注，但设计同时具有高量子效率、窄带发射和高光谱的圆偏振 MR-TADF（CP-MR-TADF）发射器仍然是一项艰巨的挑战。不对称因素。在这里，我们通过调节外围基团的引入模式和能够直接参与 TADF 发射的供电子手性微扰单元的类型，对通过参与手性微扰设计高性能 CP-MR-TADF 材料进行了系统的理论研究. 设计的分子在引入手性单元后保持了窄带发射的多共振特性。而且，元-基于 PhCN 和无 PhCN 的分子具有 BAM 的适度供电子手性单元，在窄带发射、大不对称因子、具有大自旋轨道耦合值和高效荧光辐射率的轻松反向系间交叉通道方面表现出优异的性能. 发现手性单元与多共振B/N骨架的质心距离小，以及明显的手性单元参与前沿分子轨道分布应该是实现环状手性大程度扰动的两个关键因素。材料的偏振发光 (CPL) 信号。这些发现和见解很重要，因为它们揭示了使用手性微扰策略构建的 CP-MR-TADF 材料的结构-性质关系，

更新日期：2023-02-23

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