Tuning the Exponential Decay Factor in Oligophenylene Molecular Junctions with Graphene Nanoribbon Electrodes

Wence Ding Guang Liu Xiaobo Li Guanghui Zhou

Wence Ding, Guang Liu, Xiaobo Li, Guanghui Zhou. Tuning the Exponential Decay Factor in Oligophenylene Molecular Junctions with Graphene Nanoribbon Electrodes[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2112285
Citation: Wence Ding, Guang Liu, Xiaobo Li, Guanghui Zhou. Tuning the Exponential Decay Factor in Oligophenylene Molecular Junctions with Graphene Nanoribbon Electrodes[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2112285

doi: 10.1063/1674-0068/cjcp2112285

Tuning the Exponential Decay Factor in Oligophenylene Molecular Junctions with Graphene Nanoribbon Electrodes

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  • Figure  1.  Schematic view of three oigophenylene molecular junctions with different GNR-electrodes, here, M$ _1 $, M$ _2 $ and M$ _3 $ stand for the oigophenylene molecule containing 1, 2 and 3 phenyl rings, respectively. (a) ZGNR with width of W=12, (b) AGNR-electrodes with width of W=11, and (c) (1,2)CGNR-electrodes with width of W=10. Here, the blue dashed rectangles stand for the central scattering regions, including the oigophenylene molecule, and two units of left and right GNR-electrodes.

    Figure  2.  The calculated current through the oigophenylene molecular junctions vs. the bias range from 0 to 0.1 V. (a) ZGNR-electrodes, where the inset is the corresponding I-V for junctions with atomic scale Au-electrodes adopted from Ref.[9] for comparison. (b) AGNR-electrodes, where the results for the oigophenylene connecting at the 6th/4th carbon in AGNR-electrodes are plotted by the solid/dashed lines in the lower/upper part, and the inset enlarges I-V curves under small bias range. (c) and (d) (1,2)GNR- and (4,1)GNR-electrodes. Here, the red up-triangle, green down-triangle, and blue square lines stand for the M1, M2, and M3 junctions, respectively.

    Figure  3.  The semilog-plotted resistance vs. the number of phenyls in oigophenylene molecular junctions, in which the lines are fitted in the exponential equation with the calculated resistance data at bias of 0.01 V. Here, the initial molecule-ZGNR distance $ d $ before geometry optimization is 1.9 Å, labeled with the red up-triangle line, 1.8 Å with the green down-triangle line, and 1.7 Å with the blue square line, respectively. Two black solid lines stand for the junctions with the AGNR-electrodes connecting at two different carbon sites, the purple dashed line labels for the junction with Au-electrodes junctions, and the blue square dashed line and the red pentagram solid line stand for the junctions with the (1,2)CGNR- and (4,1)CGNR-electrodes, respectively.

    Figure  4.  The local transmission pathways (upper) and spatial distribution of LDOS (lower) in the M1 junctions. (a) ZGNR-electrodes at 0.035 eV, (b) AGNR-electrodes at 0.07 eV, and (c) (1,2)CGNR-electrodes at 0.45 eV. Here, the blue arrows stand for the electron hopping from left to right electrodes, and the red ones in an inverse direction, the line thickness and color-deepness of an arrow indicate the hopping amplitude and direction, respectively. The isovalues of the LDOS in (a), (b), and (c) is 0.05, 0.0005 and 0.02 Å−5· V−1, respectively.

    Table  I.   The calculated exponential decay factor $\beta$ for the junctions with the ZGNR-, AGNR-, (1,2)GNR-, and (4,1)GNR-electrodes of the almost same width under different bias voltages.

    Vb/V β / Å−1 for electrode
    ZGNR AGNR$_6$ AGNR$_4$ (1,2)GNR (4,1)GNR
    0.01 0.62 4.71 0.84 1.09 1.28
    0.02 0.62 4.67 0.86 1.10 1.28
    0.03 0.61 4.72 0.84 1.10 1.27
    0.04 0.61 4.71 0.84 1.10 1.26
    0.05 0.60 4.71 0.84 1.10 1.25
    0.06 0.61 4.67 0.84 1.10 1.26
    0.07 0.60 4.77 0.84 1.10 1.25
    0.08 0.62 4.68 0.84 1.10 1.24
    0.09 0.62 4.67 0.84 1.10 1.23
    0.10 0.61 4.71 0.84 1.10 1.23
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  • 收稿日期:  2021-12-24
  • 录用日期:  2022-03-23
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