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Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles by Lebedeva, Irina V.; Jornet-Somoza, Joaquim is a scholarly article available to read on EtoBox.

What is Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles about?

N-heterocyclic carbene (NHC) iridium (III) complexes are considered as promising candidates for blue emitters in organic light-emitting diodes. They can play the roles of the emitter as well as of electron and hole transporters in the same emission layer. We investigate optical transitions in such complexes with account of geometry and electronic structure changes upon excitation or charging and exciton transfer between the complexes from first principles. It is shown that excitation of NHC iridium complexes is accompanied by a large reorganization energy $\sim$0.7 eV and a significant loss in the oscillator strength, which should lead to low exciton diffusion. Calculations with account of spin-orbit coupling reveal a small singlet-triplet splitting $\sim$0.1 eV, whereas the oscillator strength for triplet excitations is found to be an order of magnitude smaller than for the singlet ones. The contributions of the F\"orster and Dexter mechanisms are analyzed via the explicit integration of transition densities. It is shown that for typical distances between emitter complexes in the emission layer, the contribution of the Dexter mechanism should be negligible compared to the F\"orste

Author

Lebedeva, Irina V.; Jornet-Somoza, Joaquim

Published

2023

Language

EN