Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)3

Smith, Arthur R. G., Burn, Paul L. and Powell, Benjamin J. (2016) Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)3. Organic Electronics, 33 110-115. doi:10.1016/j.orgel.2016.02.039


Author Smith, Arthur R. G.
Burn, Paul L.
Powell, Benjamin J.
Title Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)3
Formatted title
Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)3
Journal name Organic Electronics   Check publisher's open access policy
ISSN 1566-1199
1878-5530
Publication date 2016-06-01
Year available 2016
Sub-type Article (original research)
DOI 10.1016/j.orgel.2016.02.039
Open Access Status Not Open Access
Volume 33
Start page 110
End page 115
Total pages 6
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2017
Language eng
Formatted abstract
The low-energy excitations of iridium(III) complexes, such as fac-Ir(ppy)3, are known to have significant metal-to-ligand charge-transfer character. Hence the degree of exact exchange included in the density functional description of the complex is expected to be important. To investigate this we report both ground state and time-dependent density functional calculations with a range of functionals (with different degrees of exact exchange) and examine the changes in the predictions as we vary the degree of exact exchange within a single functional (while holding the rest of the parameterisation fixed). We find that although the optimal degree of exact exchange (∼20%) gives results in good agreement with experiment for fac-Ir(ppy)3 and the blue emissive fac-Ir(ptz)3, other parameterisations lead to predictions that are both qualitatively and quantitatively inconsistent with experiment. Other differences in the functionals lead to much smaller differences in the predicted properties of the complex. Thus the B3LYP and X3LYP functionals provide the best description of experimental data.
Keyword Ir(ppy)3
Time-dependent density functional theory
Exact exchange
Triplet excitations
Organic light-emitting diode (OLED)
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
 
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