Structural, Electronic and Optical Properties of Multifunctional Iridium(III) and Platinum(II) Metallophosphors for Organic Light-Emitting Diodes

Authors

  • Xueqin Ran,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
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  • Jikang Feng,

    Corresponding author
    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
    • State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China, Tel.: +86-0431-88499856, Fax: +86-0431-88498026
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  • Waiyeung Wong,

    Corresponding author
    1. Department of Chemistry and Centre for Advanced Luminescence Materials, Hong Kong Baptist University, Waterloo Road, Kowloon Tong, Hong Kong, China
    • Department of Chemistry and Centre for Advanced Luminescence Materials, Hong Kong Baptist University, Waterloo Road, Kowloon Tong, Hong Kong, China, Tel.: +852-34117074, Fax: +852-34117348
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  • Aimin Ren,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
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  • Guijiang Zhou,

    1. Department of Chemistry and Centre for Advanced Luminescence Materials, Hong Kong Baptist University, Waterloo Road, Kowloon Tong, Hong Kong, China
    2. Department of Chemistry, Faculty of Science, Xi'an Jiao Tong University, Xi'an, Shaanxi 710049, China
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  • Chiachung Sun

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
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Abstract

An elaborated theoretical investigation on the optical and electronic properties of three fluorene-based platinum(II) and iridium(III) cyclometalated complexes Pt-a, Ir-a and Ir-b is reported. The geometric and electronic structures of the complexes in the ground state are studied with density functional theory and Hartree Fock approaches, while the lowest triplet excited states are optimized by singles configuration interaction (CIS) methods. At the time-dependent density functional theory (TD-DFT) level, molecular absorption and emission properties were calculated on the basis of optimized ground- and excited-state geometries, respectively. The computational results show that the appearance of triphenylamino (TPA) moiety at the 9-position of fluorene ring favors the hole-creation and leads to red-shifts of absorption and emission spectra. Moreover, Pt-a and Ir-b are nice hole-transporting materials whereas Ir-a has good charge-transfer balance, which render them useful for the realization of efficient OLEDs (Organic Light-Emitting Diodes).

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