Tackling the Self‐Aggregation of IrIII Complexes: A Theoretical Study

IrIII 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 IrIII complexes using well‐established blue‐emitting ones. Density functional theory (DFT) calculations reveal that the emitting triplet state of blue emitting IrIII 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. The smart modification of blue emitting IrIII complexes not only prevents the red shift of the emission but also hinders the supramolecular aggregation itself, both phenomena contributing to the downgrading of the properties of luminescent devices.