Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

Authors

  • Dr. Shizheng Wen,

    1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
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  • Dr. Guochun Yang,

    Corresponding author
    1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
    • Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
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  • Prof. Likai Yan,

    1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
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  • Haibin Li,

    1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
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  • Prof. Zhongmin Su

    Corresponding author
    1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
    2. Key Laboratory of Polyoxometalate Science of Ministry of Education, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
    • Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024 (P.R. China)
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Abstract

We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density functional theory combined with the non-equilibrium Green’s function. Asymmetric current–voltage characteristics were obtained for the models with an unexpected large rectification ratio. The rectifying behavior can be understood by the asymmetrical shift of the transmission peak observed under different polarities. It is interesting to find that the preferred electron-transport direction in our studied system is different from that of the organic D-bridge-A system. The results show that the studied organic–inorganic hybrid systems have an intrinsically robust rectifying ratio, which should be taken into consideration in the design of the molecular diodes.

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