Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing...

Aromatic sulfonyl groups have attracted increasing interest due to their unique electronic features. In this article, a series of Ir^III complexes bearing fluorinated phenylsulfonyl groups were evaluated by density functional theory and time-dependent density functional theory methods. To explore their phosphorescence efficiencies, factors that determine the radiative decay rate constant, k_r , and the nonradiative decay rate constant, k_nr , were computed. As demonstrated by the results, complex 4, which has fluorinated phenylsulfonyl groups at the 5-positions of the phenyl rings for all three C^N ligands, was found to have the highest phosphorescence efficiencies with the largest k_r and smallest k_nr values among these complexes. Moreover, it was found to exhibit significantly blueshifted behavior relative to complex 1 and emits in the blue region, and thus, it can serve as a highly efficient blue emitter for application in organic light-emitting diodes. These findings successfully illustrated the structure-properties relationship and provided valuable information for the development of future highly efficient blue-emitting phosphors.