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Role of electronic localization in the phosphorescence of iridium sensitizing dyes

Abstract : In this work we present a systematic study of three representative iridium dyes, namely, Ir(ppy)3, FIrpic, and PQIr, which are commonly used as sensitizers in organic optoelectronic devices. We show that electronic correlations play a crucial role in determining the excited-state energies in these systems, due to localization of electrons on Ir d orbitals. Electronic localization is captured by em- ploying hybrid functionals within time-dependent density-functional theory and with Hubbard-model corrections within the Delta-SCF approach. The performance of both methods are studied comparatively and shown to be in good agreement with experiment. The Hubbard-corrected functionals provide further insight into the localization of electrons and on the charge-transfer character of excited- states. The gained insight allows us to comment on envisioned functionalization strategies to im- prove the performance of these systems. Complementary discussions on the Delta-SCF method are also presented in order to fill some of the gaps in the literature.
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Soumis le : vendredi 19 octobre 2012 - 14:30:14
Dernière modification le : vendredi 18 novembre 2022 - 09:24:29

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Burak Himmetoglu, Alex Marchenko, Ismaila Dabo, Matteo Cococcioni. Role of electronic localization in the phosphorescence of iridium sensitizing dyes. Journal of Chemical Physics, 2012, 137 (15), pp.154309. ⟨10.1063/1.4757286⟩. ⟨hal-00743564⟩



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