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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design
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Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design

机译：二次受体对天蓝热激活延迟荧光分子兴奋状态性质的影响：发光机理和分子设计

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摘要

The development of efficient sky-blue thermally activated delayed fluorescence (TADF) emitters is highly desired. However, the types and amounts of sky-blue TADF are far from meeting the requirements, and effective molecular design strategies are expected. Herein, the photophysical properties and excited-state dynamics of 12 molecules are theoretically studied based on the thermal vibration correlation function method. Distributions of holes and electrons are analyzed by the heat maps. The frontier molecular orbital distribution, adiabatic singlet-triplet energy gap, and reorganization energy are analyzed in detail. Furthermore, the radiative and non-radiative as well as the intersystem crossing (ISC) and reverse intersystem crossing (RISC) processes are studied, and the up-conversion process is illustrated. Our results indicate that different substitution positions and numbers play an important role in the luminescence properties of TADF molecules. The meta-position substitutions restrict the geometry variations, hinder the non-radiative energy consumption process, and promote the radiative process of TADF molecules. Meanwhile, molecules with ortho-position substitutions possess the smallest energy gaps (ΔE _(st)) and the largest RISC rates. Moreover, molecules with the substitutions of one tBCz group and two PO groups have the smallest ΔE _(st) and the largest spin orbital coupling. Thus, a wise molecular design strategy, namely, ortho-position substitutions as well as substitutions with one tBCz group and two PO groups, is proposed to facilitate the RISC process. Based on this rule, new efficient TADF molecules are theoretically designed and proposed. Our work reasonably elucidates the experimental measurements, and the effects of different substitution numbers and positions of secondary acceptors on TADF properties are highlighted, which could provide a theoretical perspective for designing efficient sky-blue TADF molecules.
机译：开发高效的天蓝色热激活延迟荧光（TADF）发射器是非常需要的。然而，天蓝TADF的种类和数量远远不能满足要求，有效的分子设计策略也有待实现。本文基于热振动相关函数方法对12个分子的光物理性质和激发态动力学进行了理论研究。利用热图分析了空穴和电子的分布。详细分析了前线分子轨道分布、绝热单重态-三重态能隙和重组能。此外，还研究了辐射和非辐射以及系统间交叉（ISC）和反向系统间交叉（RISC）过程，并举例说明了上转换过程。我们的结果表明，不同的取代位置和取代数对TADF分子的发光性质起着重要作用。亚位取代限制了TADF分子的几何结构变化，阻碍了非辐射能量消耗过程，促进了TADF分子的辐射过程。同时，具有邻位取代的分子具有最小的能隙（ΔE_st）和最大的RISC速率。此外，一个tBCz基团和两个PO基团取代的分子具有最小的ΔE_st和最大的自旋-轨道耦合。因此，我们提出了一种明智的分子设计策略，即邻位替换以及一个tBCz基团和两个PO基团的替换，以促进RISC过程。根据这一规律，从理论上设计并提出了新的高效TADF分子。我们的工作合理地阐明了实验测量结果，并强调了不同取代数和二级受体位置对TADF性质的影响，这为设计高效的天蓝色TADF分子提供了理论依据。

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    Yuying Ma; Kai Zhang; Yuchen Zhang; Yuzhi Song; Lili Lin; Chuan-Kui Wang; Jianzhong Fan;

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    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

    Shandong Province Key Laboratory of Medical Physics and Image Processing Technology Institute of Materials and Clean Energy School of Physics and Electronics Shandong Normal University;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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