Effect of n-propyl substituents on the emission properties of blue phosphorescent iridium(iii) complexes

Zhou, Xiuwen, Burn, Paul L. and Powell, Benjamin J. (2017) Effect of n-propyl substituents on the emission properties of blue phosphorescent iridium(iii) complexes. Journal of Chemical Physics, 146 17: 174305-1-174305-6. doi:10.1063/1.4981797

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads

Author Zhou, Xiuwen
Burn, Paul L.
Powell, Benjamin J.
Title Effect of n-propyl substituents on the emission properties of blue phosphorescent iridium(iii) complexes
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 1089-7690
0021-9606
1520-9032
Publication date 2017-05-07
Year available 2017
Sub-type Article (original research)
DOI 10.1063/1.4981797
Open Access Status File (Author Post-print)
Volume 146
Issue 17
Start page 174305-1
End page 174305-6
Total pages 6
Place of publication Melville, NY United States
Publisher AIP Publishing
Language eng
Subject 3100 Physics and Astronomy
1606 Physical and Theoretical Chemistry
Abstract Ligand substitution is often used for tuning the emission color of phosphorescent iridium(iii) complexes that are used in organic light-emitting diodes. However, in addition to tuning the emission color, the substituents can also affect the radiative and non-radiative decay rates of the excited state and hence the photoluminescence quantum yield. Understanding the substituent effect is therefore important for the design of new iridium(iii) complexes with specific emission properties. Using (time dependent) density functional methods, we investigate the substituent effect of n-propyl groups on the structure, emission color, and emission efficiency of fac-tris(1-methyl-5-phenyl-[1,2,4]triazolyl)iridium(iii) based phosphorescent complexes by comparing the calculated results for structural models with and without the n-propyl substituents. We find that attachment of the n-propyl groups increases the length of three Ir–N bonds, and although the emission color does not change significantly, the radiative and non-radiative rates do, leading to a prediction of enhanced blue phosphorescence emission efficiency. Furthermore, the calculations show that the attachment of the n-propyl groups leads to a larger activation energy to degradation and the formation of dark states.
Q-Index Code C1
Grant ID FL160100067
FT130100161
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Centre for Organic Photonics and Electronics
HERDC Pre-Audit
School of Languages and Cultures Publications
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 0 times in Thomson Reuters Web of Science Article
Scopus Citation Count Cited 0 times in Scopus Article
Google Scholar Search Google Scholar
Created: Fri, 19 May 2017, 11:21:46 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences