Tackling the Self-Aggregation of Ir-III Complexes: A Theoretical Study

Author(s)

Coelho, Joao Paulo ; Almeida, Tiago R. ; Albuquerque, Rodrigo Q.

• Document type: Journal article
• Source: European Journal of Inorganic Chemistry; v. N/A, n. 23, p. 6-pg., 2018-06-22.

Abstract

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. (AU)

• FAPESP's process: 14/02071-5 - Theoretical investigation of the aggregation of cationic complexes of Ir(III) with potential application in LECs and OLEDs
• Grantee: Rodrigo Queiroz de Albuquerque
• Support Opportunities: Regular Research Grants