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The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devices

Authors

  • Zongling Ding,

    1. National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
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  • Jun Jiang,

    1. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm S-106 91, Sweden
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  • Huaizhong Xing,

    1. Department of Applied Physics, Donghua University, Ren Min Road 2999, Shanghai 201620, China
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  • Haibo Shu,

    1. National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
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  • Yan Huang,

    1. National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
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  • Xiaoshuang Chen,

    Corresponding author
    1. National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
    • National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
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  • Wei Lu

    1. National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Yu Tian Road 500, Shanghai 200083, China
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Abstract

The size-dependence on the electronic and transport properties of the molecular devices of the edge-modified graphene nanoribbon (GNR) slices is investigated using density-functional theory and Green's function theory. Two edge-modifying functional group pairs are considered. Energy gap is found in all the GNR slices. The gap shows an exponential decrease with increasing the slice size of two vertical orientations in the two edge terminated cases, respectively. The tunneling probability and the number of conducting channel decreases with increasing the GNR-slices size in the junctions. The results indicate that the acceptor-donor pair edge modulation can improve the quantum conductance and decrease the finite-size effect on the transmission capability of the GNR slice-based molecular devices.

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