Luminescence Study of DPAC-PCN Doped in Isomeric Host Materials.

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2025-10-20 DOI:10.1021/acs.jpca.5c06281

Xiaofei Wang, Zhimin Wu, Ying Cao, Jiaxin Zhou, Yuzhi Song, Jianzhong Fan, Lili Lin, Jing Li

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引用次数: 0

Abstract

The rational design of thermally activated delayed fluorescence (TADF) emitters and their associated host materials has become a critical research frontier in organic light-emitting diode (OLED) technology. In this work, the influence of isomeric host materials on the luminescent properties of donor-acceptor (D-A)-type TADF emitter DPAC-PCN is investigated. Molecular dynamics simulation was performed to obtain the morphological structures of doped films, and the quantum mechanics/molecular mechanics (QM/MM) method was employed to calculate the excited state properties. The results demonstrate that host 3CzAcPy leads to a larger energy gap and a shorter emission wavelength of DPAC-PCN compared to its isomeric 9CzAcPy. In the DPAN-PCN:3CzAcPy-doped film, different residues show various luminescent properties, which may affect the luminescence purity of the OLEDs. In contrast, the luminescence of residues in the DPAN-PCN:9CzAcPy-doped film is similar to each other. This study indicates that the luminescence properties of DPAC-PCN are highly sensitive to the host material and provide a theoretical foundation for selecting an optimal host material for DPAC-PCN.

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掺杂DPAC-PCN在异构体主体材料中的发光研究。

热激活延迟荧光（TADF）发射体及其相关主体材料的合理设计已成为有机发光二极管（OLED）技术的一个重要研究前沿。本文研究了异构体主体材料对给受体（D-A）型TADF发射极DPAC-PCN发光性能的影响。通过分子动力学模拟获得掺杂膜的形态结构，并采用量子力学/分子力学（QM/MM）方法计算激发态性质。结果表明，与同分异构体9CzAcPy相比，主体3CzAcPy能使DPAC-PCN产生更大的能隙和更短的发射波长。在DPAN-PCN: 3czacpy掺杂薄膜中，不同残基表现出不同的发光性质，这可能会影响oled的发光纯度。相比之下，DPAN-PCN: 9czacpy掺杂薄膜中残基的发光相似。研究结果表明，DPAC-PCN的发光性能对宿主材料具有较高的敏感性，为DPAC-PCN的宿主材料选择提供了理论依据。

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

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

期刊介绍： The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.