Theoretical study on the electronic structures and phosphorescent properties of four Ir(III) complexes with different substituents on the ancillary ligand

Deming Han, Xiaohong Shang, Gang Zhang, Lihui Zhao

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The geometry structures, electronic structures, absorption and phosphorescent properties of four Ir(III) complexes [(F 2 -ppy) 2 Ir(pta-X)], where F 2 -ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = -CF 3 ; -H; -CH 3 ; -N(CH 3 ) 2 , are investigated using the density functional method. The results reveal that the electron-accepting group -CF 3 has no obvious effect on absorption and emission properties, while the substitutive group -N(CH 3 ) 2 with strong electron-donating ability has obvious effect on the emission properties. The mobility of hole and electron were studied computationally based on the Marcus-Hush theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. We hope that this theoretical work can provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.

Original languageEnglish (US)
Pages (from-to)3815-3822
Number of pages8
JournalMolecular Physics
Volume111
Issue number24
DOIs
StatePublished - Dec 1 2013

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Electronic structure
Theoretical Models
Electrons
electronic structure
Ligands
ligands
methylidyne
electrons
Electron affinity
Ionization potential
Organic light emitting diodes (OLED)
electron affinity
ionization potentials
affinity
pyridines
light emitting diodes
injection
Geometry
synthesis
Light

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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title = "Theoretical study on the electronic structures and phosphorescent properties of four Ir(III) complexes with different substituents on the ancillary ligand",
abstract = "The geometry structures, electronic structures, absorption and phosphorescent properties of four Ir(III) complexes [(F 2 -ppy) 2 Ir(pta-X)], where F 2 -ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = -CF 3 ; -H; -CH 3 ; -N(CH 3 ) 2 , are investigated using the density functional method. The results reveal that the electron-accepting group -CF 3 has no obvious effect on absorption and emission properties, while the substitutive group -N(CH 3 ) 2 with strong electron-donating ability has obvious effect on the emission properties. The mobility of hole and electron were studied computationally based on the Marcus-Hush theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. We hope that this theoretical work can provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.",
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Theoretical study on the electronic structures and phosphorescent properties of four Ir(III) complexes with different substituents on the ancillary ligand. / Han, Deming; Shang, Xiaohong; Zhang, Gang; Zhao, Lihui.

In: Molecular Physics, Vol. 111, No. 24, 01.12.2013, p. 3815-3822.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Shang, Xiaohong

AU - Zhang, Gang

AU - Zhao, Lihui

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N2 - The geometry structures, electronic structures, absorption and phosphorescent properties of four Ir(III) complexes [(F 2 -ppy) 2 Ir(pta-X)], where F 2 -ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = -CF 3 ; -H; -CH 3 ; -N(CH 3 ) 2 , are investigated using the density functional method. The results reveal that the electron-accepting group -CF 3 has no obvious effect on absorption and emission properties, while the substitutive group -N(CH 3 ) 2 with strong electron-donating ability has obvious effect on the emission properties. The mobility of hole and electron were studied computationally based on the Marcus-Hush theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. We hope that this theoretical work can provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.

AB - The geometry structures, electronic structures, absorption and phosphorescent properties of four Ir(III) complexes [(F 2 -ppy) 2 Ir(pta-X)], where F 2 -ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = -CF 3 ; -H; -CH 3 ; -N(CH 3 ) 2 , are investigated using the density functional method. The results reveal that the electron-accepting group -CF 3 has no obvious effect on absorption and emission properties, while the substitutive group -N(CH 3 ) 2 with strong electron-donating ability has obvious effect on the emission properties. The mobility of hole and electron were studied computationally based on the Marcus-Hush theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. We hope that this theoretical work can provide a suitable guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.

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