Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4757286
Keywords
charge exchange; density functional theory; dyes; excited states; Hubbard model; phosphorescence; SCF calculations
Funding
- Materials Research Science and Engineering Center (MRSEC) of the University of Minnesota
- NSF [EAR 0810272]
- NSF CAREER Award [DMR 1151738]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1151738] Funding Source: National Science Foundation
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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 employing 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 improve 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757286]
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