Calculation of Ionization Potential and Electron Affinity of the Optoelectronic Material Iridium (III) Metal Complexes Containing the 2-phenyl Pyridine-Type Ligands

Hong Ying Xia; Guo Hua Ge; Feng Zhao

doi:10.4028/www.scientific.net/AMR.738.52

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 738Calculation of Ionization Potential and Electron...

Calculation of Ionization Potential and Electron Affinity of the Optoelectronic Material Iridium (III) Metal Complexes Containing the 2-phenyl Pyridine-Type Ligands

Abstract:

Solid state ionization potential and electron affinity of iridium (III) metal complexes containing the 2-phenyl pyridine-type ligands was calculated using density functional theory (DFT). It is shown that the calculated results are in well agreement with the experimental values. With this approach, it is convince to obtain solid state ionization potentials and electron affinities of a range of neutral transition metal complexes.

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Advanced Materials Research (Volume 738)

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52-55

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https://doi.org/10.4028/www.scientific.net/AMR.738.52

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August 2013

Authors:

Hong Ying Xia, Guo Hua Ge, Feng Zhao

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Density Functional Theory (DFT), Electron Affinity, Ionization Potential, Optoelectronic Materials

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