From Event: SPIE Organic Photonics + Electronics, 2016
Ir(III) complexes are often used as triplet emitter dopants in phosphorescent organic light-emitting diodes (PhOLEDs). Optimizing their photoluminescence quantum yields (PLQY) at room temperature and controlling the light-outcoupling is key to attain highly performant PhOLEDs. This work demonstrates that the quantum chemical modelling of phosphors is a helpful tool to: i) attain quantitative predictions of their PLQY and ii) rationalize the amount of light-outcoupling. More in details, we show that the quantitative prediction of the PLQY of blue-to-green Ir(III) complexes can be derived exclusively from electronic structure calculations and the use of simplified kinetic models. Within these models, only a few calculations are needed: computing the radiative rate from the emissive state and characterizing the potential energy surfaces of the temperature-dependent non-radiative deactivation channels. This approach is extremely beneficial for the in silico prescreening of promising deep blue PhOLED emissive materials. Finally, the accurate calculation of the singlet-triplet transition dipole moments provides important insights into the design of Ir(III) complexes with improved outcoupling factors.
 Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective. D. Escudero and D. Jacquemin, Dalton Trans., 2015, 44, 8346.
 Quantitative prediction of photoluminescence quantum yields of phosphors from first principles. D. Escudero, Chem. Sci., 2016, 7, 1262.
Daniel Escudero and Denis Jacquemin, "Quantum chemical modelling of Ir(III) complexes for OLEDs
(Conference Presentation)," Proc. SPIE 9941, Organic Light Emitting Materials and Devices XX, 994118 (Presented at SPIE Organic Photonics + Electronics: August 30, 2016; Published: 4 November 2016); https://doi.org/10.1117/12.2236660.5167078090001.
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