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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/118897

    Title: Effect of the Chemical Potentials of Electrodes on Charge Transport across Molecular Junctions
    Authors: Lin, Geng-Min;Lin, Chih-Hsun;Peng, Hao Howard;Hsiao, Han;Wang, Tsai-Hui;Ho, Ching-Hwa;Hsu, Hsiu-Fu;Chen, Chun-hsien
    Date: 2019-08-14
    Issue Date: 2020-07-13 12:10:25 (UTC+8)
    Abstract: Charge transport across molecular junctions can be described by G = Gcontactexp(−βL), envisioned as sequential propagation through electrode-molecule contacts (Gcontact) and the molecular backbone (exp(−βL)). How Gcontact and exp(−βL) are modulated by the chemical potentials of the electrodes (EF), although essential, remains relatively unexplored because EF is typically driven by the applied Vbias and hence limited to a small range in that a large Vbias introduces complicated transport pathways. Herein, the interrelated EF and Vbias are electrochemically disentangled by fixing Vbias at a small value while potentiostatically positioning the electrode EF in a 1.5 V range. The results show that EF affects Gcontact more pronouncedly than the molecular backbone. For the covalently anchored acetylene-electrode (CC−Au) junctions, the energy level of the frontier molecular orbital (EFMO) is found to shift nonlinearly as EF changes; |EFMO – EF| is independent of EF in the range of −0.25 to 0.00 V (vs EAg/AgCl) and is narrowed by ∼32% at 0.00–0.75 V. These findings are elucidated by the refined Simmons model, Newns-Anderson model, and single-level Breit–Wigner formula and quantitatively shed light on the influence of electrodes on the molecular orbitals (viz., the self-energy, Σ).
    Relation: The Journal of Physical Chemistry C 123(36), p.22009-22017
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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