Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (1): 53-58.doi: 10.3866/PKU.WHXB201311081


First-Principles Study of the Rectifying Properties of the Alkali-Metal-Atom-Doped BDC60 Molecule

WU Qiu-Hua1, ZHAO Peng1, LIU De-Sheng2   

  1. 1 School of Physics and Technology, University of Jinan, Jinan 250022, P. R. China;
    2 State Key Laboratory of Crystal Materials, School of Physics, Shandong University, Jinan 250100, P. R. China
  • Received:2013-08-27 Revised:2013-11-07 Published:2014-01-01
  • Contact: ZHAO Peng
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11104115, 11374183), Science Foundation for Middle-Aged and Young Scientist of Shandong Province, China (BS2013DX36), and Doctoral Foundation of University of Jinan, China (XBS1004).


We investigated the effect of alkali-metal-atom doping on the electronic transport properties of BDC60 molecules, using a combination of first-principles density-functional theory and the non-equilibrium Green's function. Our calculation results show that alkali-metal-atom-doped BDC60 molecules exhibit good rectifying and negative differential resistance behaviors at very low bias. The intrinsic mechanisms for these phenomena are discussed systematically in terms of the transmission spectra and frontier molecular orbitals, as well as their spatial distributions under various external applied biases. Our study will help in developing future applications of BDC60 molecules in low-bias rectifying and negative differential resistance molecular devices.

Key words: Density functional theory, Non-equilibrium Green’s function, Rectifying, Negative differential resistance, Electronic transport


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