Probing disorder in 2CzPN using core and valence states.
Probing disorder in 2CzPN using core and valence states.
复制标题
使用核态和价态探测 2CzPN 中的无序。
DOI：
10.1039/d2cp02638d
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Fernando NK
中科院分区：
文献类型：
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作者：
Fernando NK
表现出热激活延迟荧光（TADF）的分子在高效、环境友好的OLED中显示出巨大的前景，因此新的TADF发射器的设计是一个活跃的研究领域。然而，当用于器件中时，它们通常呈无序薄膜的形式，其中外部分子环境和热诱导的内部参数变化（例如扭转角）都可以强烈影响它们的电子结构。在这项工作中，我们使用密度泛函理论和X射线光电子能谱研究的影响，在TADF发射体2CzPN（1，2-双（咔唑-9-基）-4，5-二氰基苯）的核心和价态的无序。通过模拟气相分子显示不同程度的混乱，我们评估的相对灵敏度的不同状态的因素，如不同的扭转角。核心和价态的理论结果显示出良好的一致性与实验，从而也突出了我们的方法的优势，解释实验光谱的大芳香族分子，这是太复杂了，仅根据实验数据来解释。
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emitters is an active area of research. However, when used in devices, they are typically in the form of disordered thin films, where both the external molecular environment and thermally-induced internal variations in parameters such as the torsion angle can strongly influence their electronic structure. In this work, we use density functional theory and X-ray photoelectron spectroscopy to investigate the impact of disorder on both core and valence states in the TADF emitter 2CzPN (1,2-bis(carbazol-9-yl)-4,5-dicyanobenzene). By simulating gas phase molecules displaying varying levels of disorder, we assess the relative sensitivity of the different states to factors such as varying torsion angle. The theoretical results for both core and valence states show good agreement with experiment, thereby also highlighting the advantages of our approach for interpreting experimental spectra of large aromatic molecules, which are too complex to interpret based solely on experimental data.