Theoretical study of Ir(Ⅲ)complexes based on fluorinated phenyliso quinoline as a ligand
A theoretical significance of combining two ligands with three auxiliary ligands to form a series of Ir(Ⅲ)complexes was shown in this study,aiming to identify suitable OLED materials.Analysis of electronic structures,frontier molecular orbitals,singlet lowest excited state,triplet excited states,and emission spectra data was conducted through Density Functional Theory(DFT)and Time-Dependent Density Functional Theory(TD-DFT).The change of HOMO-LUMO bandgap caused by different auxiliary ligands and the introduction of F atoms at specific positions in the main ligand were done to adjust the color of light emission.Further exploration was made into their potential application in current mainstream devices.This research is expected to provide guidance for practical experimental synthesis.
density functional theoryOLEDsluminescent materialsIr(Ⅲ)complexes
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