Jump to main content
Jump to site search


From blue to full color - theoretical design and characterization of a series of Ir(Ⅲ) complexes containing azoline ligand with potential application in OLED

Abstract

Two reported Ir(Ⅲ) complexes 1a and 1b containing oxazoline and imidazoline in ancillary ligand respectively were investigated by DFT/TD-DFT method. In order to obtain full-color display materials, we designed a group of Ir(Ⅲ) complexes 2a-3d based on 1a which exhibits higher quantum efficiency in phosphorescence through respectively introducing electron-donating/electron-withdrawing moieties to different positions of the ancillary ligand to adjust the emission color. To estimate the quantum efficiency more accurately, we estimated the nonradiative ability through evaluating the spin-orbit coupling matrix element between the ground state (S0) and the lowest triplet state (T1) as well as the reorganization energy from T1 to S0 besides calculating the radiation rate and analyzing its determining factors. Especially, an in-depth analysis on the contribution of each vibration mode to the reorganization energy helps us to identify the effect of substituents on the nonradiative process. Besides, the charge injection/transfer properties and the energy relation of the states related to the excitons quenching via the triplet metal-centered state were also examined, which provides a whole estimation on the OLED performance for our designed complexes. Overall we expect 2b and 3c to be more efficient blue emitting emitters than 1a, 3a and 3b to be efficient green and red emitters, respectively.

Back to tab navigation

Supplementary files

Publication details

The article was accepted on 04 Aug 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C7DT02684F
Citation: Dalton Trans., 2017, Accepted Manuscript
  •   Request permissions

    From blue to full color - theoretical design and characterization of a series of Ir(Ⅲ) complexes containing azoline ligand with potential application in OLED

    Y. Duan, Y. Wu, X. Ren, L. Zhao, Y. Geng, M. Zhang, G. Sun and Z. Su, Dalton Trans., 2017, Accepted Manuscript , DOI: 10.1039/C7DT02684F

Search articles by author

Spotlight

Advertisements