Emissive layers in phosphorescent organic light-emitting diodes commonly make use of guest–host blends such as Ir(ppy)3:CBP to achieve high external quantum efficiencies. However, while the Ir(ppy)3:CBP blend has been studied experimentally, crucial questions remain regarding how exciton diffusion is dependent on the distribution of the guest in the host, which can currently only be addressed at the atomic level via computational modeling. In this work, kinetic Monte Carlo simulations are utilized to gain insight into exciton diffusion in Ir(ppy)3:CBP blend films. The effects of both guest concentration and exciton density on various system properties are analyzed, including the probability of singlet excitons being converted to triplets, and the probability of those triplets decaying radiatively. Significantly, these simulations suggest that triplet diffusion occurs almost exclusively via guest–guest Dexter transfer and that concentration quenching of triplets induced by guest–guest intermolecular dipole-dipole interactions has a negligible effect at high exciton densities due to the prevalence of triplet–triplet annihilation. Furthermore, results for vacuum deposited morphologies derived from molecular dynamics simulations are compared to the results obtained using a simple cubic lattice approximation with randomly distributed guest molecules. We show that while differences in host-based processes such as singlet diffusion are observed, overall, the results on the fate of the excitons are in good agreement for the two morphology types, particularly for guest-based processes at low guest concentrations where guest clustering is limited.
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28 April 2021
Research Article|
April 22 2021
Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation
Stephen Sanderson
;
Stephen Sanderson
1
College of Science and Engineering, James Cook University
, Townsville, QLD 4811, Australia
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George Vamvounis
;
George Vamvounis
1
College of Science and Engineering, James Cook University
, Townsville, QLD 4811, Australia
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Alan E. Mark
;
Alan E. Mark
2
School of Chemistry and Molecular Biosciences, The University of Queensland
, Brisbane, QLD 4072, Australia
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Paul L. Burn
;
Paul L. Burn
3
Centre for Organic Photonics & Electronics, School of Chemistry and Molecular Biosciences, The University of Queensland
, Brisbane, QLD 4072, Australia
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Ronald D. White
;
Ronald D. White
1
College of Science and Engineering, James Cook University
, Townsville, QLD 4811, Australia
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Bronson W. Philippa
Bronson W. Philippa
a)
1
College of Science and Engineering, James Cook University
, Townsville, QLD 4811, Australia
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 154, 164101 (2021)
Article history
Received:
January 14 2021
Accepted:
April 02 2021
Citation
Stephen Sanderson, George Vamvounis, Alan E. Mark, Paul L. Burn, Ronald D. White, Bronson W. Philippa; Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation. J. Chem. Phys. 28 April 2021; 154 (16): 164101. https://doi.org/10.1063/5.0044177
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