Ir^III complexes are widely used in electroluminescent devices because of their appropriate photophysical properties. In the device, they can undergo supramolecular aggregation, which quenches their luminescence, as well as red shifts their emission, therefore downgrading the optical properties of the device. Here, we show that self‐aggregation and red shift can be both prevented by designing new Ir^III complexes using well‐established blue‐emitting ones. Density functional theory (DFT) calculations reveal that the emitting triplet state of blue emitting Ir^III complexes modified with appropriate substituents do not red shift and their supramolecular aggregation is less favorable than that of the precursor unmodified compounds. These results open up new possibilities to tackle one of the downgrading mechanisms observed in luminescent devices.

中文翻译：

---

解决IrIII配合物的自聚集：理论研究

Ir ^III配合物由于其适当的光物理性质而被广泛用于电致发光器件中。在器件中，它们可能会发生超分子聚集，这会终止其发光，并且红色会使它们的发射发生位移，因此会降低器件的光学性能。在这里，我们表明，通过使用成熟的发射蓝光的化合物设计新的Ir ^III配合物，可以同时防止自聚集和红移。密度泛函理论（DFT）计算表明，发出蓝光的Ir ^III的发光三重态用适当的取代基修饰的配合物不会发生红移，并且其超分子聚集性比未修饰的前体化合物差。这些结果为解决在发光器件中观察到的降级机制之一提供了新的可能性。