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- W1992024140 abstract "“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy)3 focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals." @default.
- W1992024140 created "2016-06-24" @default.
- W1992024140 creator A5020738851 @default.
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- W1992024140 date "2014-12-08" @default.
- W1992024140 modified "2023-10-07" @default.
- W1992024140 title "Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory" @default.
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- W1992024140 doi "https://doi.org/10.1063/1.4902013" @default.
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