TADF and HLCT emission switching by changing the intramolecular charge transfer properties through modification of substituent orientation

IF 2.6 4区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Organic Electronics Pub Date : 2026-04-01 Epub Date: 2026-01-02 DOI:10.1016/j.orgel.2025.107371

Guo Honghui , Baoming Hou , Huimin Yang , Xiaomin Yin , Yuang Yang , Yuyu Pan , Li Fan , Bing Yang

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Abstract

In this study, we theoretically investigated the luminescence mechanisms and optoelectronic properties of two experimentally red thermally activated delayed fluorescence (TADF) molecules through multiscale calculations combining quantum mechanics/molecular mechanics (QM/MM) methods with molecular dynamics simulations. Based on these findings, we designed two new molecules. Analysis of the structure-property relationship revealed that the rigid molecular structure in the aggregated state substantially suppresses molecular vibrations induced by structural changes, thereby significantly reducing nonradiative transition rates. Furthermore, increasing the axial length of the molecule transformed its luminescent behavior from typical TADF to HLCT. This study not only provides a reliable explanation for experimental observations but also offers valuable insights for the future design of red TADF and HLCT molecules.

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通过改变取代基取向改变分子内电荷转移性质来实现TADF和HLCT的发射切换

本研究通过结合量子力学/分子力学（QM/MM）方法和分子动力学模拟的多尺度计算，从理论上研究了两种实验红色热激活延迟荧光（TADF）分子的发光机理和光电性能。基于这些发现，我们设计了两种新分子。结构-性能关系分析表明，聚集态的刚性分子结构极大地抑制了结构变化引起的分子振动，从而显著降低了非辐射跃迁率。此外，增加分子的轴向长度将其发光行为从典型的TADF转变为HLCT。该研究不仅为实验观察结果提供了可靠的解释，而且为今后设计红色TADF和HLCT分子提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Organic Electronics 工程技术-材料科学：综合

CiteScore

6.60

自引率

6.20%

发文量

238

审稿时长

44 days

期刊介绍： Organic Electronics is a journal whose primary interdisciplinary focus is on materials and phenomena related to organic devices such as light emitting diodes, thin film transistors, photovoltaic cells, sensors, memories, etc. Papers suitable for publication in this journal cover such topics as photoconductive and electronic properties of organic materials, thin film structures and characterization in the context of organic devices, charge and exciton transport, organic electronic and optoelectronic devices.