Theoretical studies on the electronic structures and phosphorescence properties of three heteroleptic cyclometalated iridium(III) complexes

Deming Han, Xiaohong Shang, Gang Zhang, Tian Li, Hongguang Li, Hongxing Cai, Xihe Zhang, Lihui Zhao

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The geometry structures, electronic structures, absorption, and phosphorescence properties of three heteroleptic cyclometalated iridium(III) complexes have been theoretically investigated by the density functional theory (DFT) method. The highest occupied molecular orbital (HOMO) of the three complexes has the similar distributions on two main ligands. However, the lowest unoccupied molecular orbital (LUMO) of the three complexes has different distributions on different ligand fragments. Especially for 3, the LUMO is mainly composed of the picolinate auxiliary ligand. The lowest lying absorptions were calculated to be at 409, 473, and 414 nm for 1-3, respectively. By changing the conjugation length of the main ligand from 1 to 2, one can tune the emission color from green to red. The addition of sterically bulky phenolic substituents in 3 also results in an obvious red shift of the emission wavelength. The calculated results show that the absorption and emission transition character can be changed by altering the main ligands. Calculations of ionization potential (IP) and electron affinity (EA) were used to evaluate the injection abilities of holes and electrons into these complexes. The theoretical work should provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes (OLEDs). 2014

Original languageEnglish (US)
Pages (from-to)74-85
Number of pages12
JournalMolecular crystals and liquid crystals
Volume591
Issue number1
DOIs
StatePublished - Mar 4 2014

Fingerprint

Iridium
Phosphorescence
phosphorescence
iridium
Electronic structure
Ligands
electronic structure
Molecular orbitals
ligands
molecular orbitals
Electron affinity
Ionization potential
Organic light emitting diodes (OLED)
electron affinity
conjugation
ionization potentials
red shift
Density functional theory
light emitting diodes
fragments

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Han, Deming ; Shang, Xiaohong ; Zhang, Gang ; Li, Tian ; Li, Hongguang ; Cai, Hongxing ; Zhang, Xihe ; Zhao, Lihui. / Theoretical studies on the electronic structures and phosphorescence properties of three heteroleptic cyclometalated iridium(III) complexes. In: Molecular crystals and liquid crystals. 2014 ; Vol. 591, No. 1. pp. 74-85.
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Theoretical studies on the electronic structures and phosphorescence properties of three heteroleptic cyclometalated iridium(III) complexes. / Han, Deming; Shang, Xiaohong; Zhang, Gang; Li, Tian; Li, Hongguang; Cai, Hongxing; Zhang, Xihe; Zhao, Lihui.

In: Molecular crystals and liquid crystals, Vol. 591, No. 1, 04.03.2014, p. 74-85.

Research output: Contribution to journalArticle

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AU - Cai, Hongxing

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