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设计热激活的延迟光发射器,通过空间传输电荷:一个理论研究

Jinhui Song^1,2, Xin Lv^1,2, Junjing Gu³

¹State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China. lymeng@fjirsm.ac.cn.

Physical chemistry chemical physics : PCCP

|February 6, 2024

概括

本研究探讨了高效有机发光二极管 (OLED) 的穿越空间电荷转移 (TSCT) 分子. 设计具有平面捐赠者-接受者取向的刚性分子结构是高性能和深蓝色辐射的关键.

科学领域:

材料科学材料科学材料科学
有机电子有机电子
计算化学计算化学

背景情况:

热激活的延迟光 (TADF) 分子与通过空间的电荷转移 (TSCT) 对于高效的有机发光二极管 (OLED) 至关重要.
分子结构显著影响TSCT-TADF材料的性能.
理论研究对于设计新型高性能TSCT-TADF分子至关重要.

研究的目的:

理论上研究两个报道的TSCT-TADF分子 (AC-BO和QAC-BO) 的光物理特性.
为了建立TSCT-TADF分子的结构属性关系.
设计具有增强性质的新型TSCT-TADF分子,特别是深蓝辐射和高效率.

主要方法:

密度函数理论 (DFT) 的计算.
激发状态能量水平和光物理性质的分析.
结构-属性关系分析以指导分子设计.

主要成果:

对AC-BO和QAC-BO的计算光物理特性与实验数据保持一致.
设计了三种新的TSCT-TADF分子 (DQAC-DBO,DQAC-SBO,DQAC-NBO) 的设计.
设计的分子表现出深蓝色辐射和高反向系统间交叉率 (kRISC).

结论:

在TSCT-TADF分子中实现高kRISC和光效率,供体和受体单元的几乎共平面定向至关重要.
该研究提供了设计高效的深蓝色发射TSCT-TADF材料的见解.
理论计算是有机电子学中合理分子设计的强大工具.

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