Regulation of TADF and RTP Dual Emission via Internal and External Heavy-Atom Effects,The Journal of Physical Chemistry Letters

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Regulation of TADF and RTP Dual Emission via Internal and External Heavy-Atom Effects
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-09-18 , DOI: 10.1021/acs.jpclett.4c02282
Ping Li ₁ , Qixin Lv ₁ , Chengxi Sun ₁ , Peng Zhang ₁ , Xianjie Wang ₁ , Chao Yin ₁ , Yuyu Pan ₂ , Runfeng Chen ₁

Affiliation

Organic materials with thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) dual emission have attracted great attention in recent years, but the regulation mechanism via internal and external heavy atoms is not clear enough. Here, we carry out a systematic theoretical investigation on the photophysical properties of the materials by introducing aliphatic or aromatic bromine atoms. The molecule with aromatic bromine atoms exhibits obvious TADF owing to the effective reverse intersystem crossing (RISC) with matchable energy levels and enhanced spin orbit couplings, the molecule with aliphatic bromine atoms shows a long RTP lifetime because of the reduced nonradiative transition of triplet excitons, and the molecule with both aliphatic and aromatic bromine atoms presents balanced TADF and RTP emissions thanks to the synergy internal and external heavy-atom effects. Besides, the internal and external heavy atoms induce multisite intermolecular interactions, effectively suppressing the nonradiative process in the solid phase. The efficient RISC process and the suppressed nonradiative process of triplet excitons should be key to regulating the dual emission property. These findings and insights are of great importance for revealing the structure–performance relationship, providing theoretical guidance for the design of TADF and RTP dual emission molecules via internal and external heavy-atom effects.

中文翻译：

通过内部和外部重原子效应调节 TADF 和 RTP 双发射

具有热激活延迟荧光（TADF）和室温磷光（RTP）双发射的有机材料近年来引起了人们的广泛关注，但其通过内部和外部重原子的调控机制还不够明确。在这里，我们通过引入脂肪族或芳香族溴原子对材料的光物理性质进行了系统的理论研究。具有芳香族溴原子的分子由于具有匹配能级和增强的自旋轨道耦合的有效逆系间窜越（RISC）而表现出明显的TADF，具有脂肪族溴原子的分子由于三重态激子的非辐射跃迁减少而表现出较长的RTP寿命，由于内部和外部重原子效应的协同作用，同时具有脂肪族和芳香族溴原子的分子呈现出平衡的TADF和RTP发射。此外，内部和外部重原子诱导多位点分子间相互作用，有效抑制固相中的非辐射过程。高效的RISC过程和抑制三重态激子的非辐射过程应该是调节双发射特性的关键。这些发现和见解对于揭示结构-性能关系具有重要意义，为通过内部和外部重原子效应设计TADF和RTP双发射分子提供理论指导。

更新日期：2024-09-18

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