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Chinese Physics B, Volume. 29, Issue 8, (2020)

Exploring how hydrogen at gold–sulfur interface affects spin transport in single-molecule junction

Jing Zeng1,3、†, Ke-Qiu Chen2, and Yanhong Zhou4
Author Affiliations
  • 1College of Physics and Electronic Engineering, Hengyang Normal University, Hengyang 42002, China
  • 2Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 41008, China
  • 3Hunan Provincial Key Laboratory of Intelligent Information Processing and Application, Hengyang 421002, China
  • 4College of Science, East China Jiao Tong University, Nanchang 330013, China
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    Geometrical models showing M-TPP-based molecular junctions through Au–SR and Au–S(h)R bondings.

    Fig. 1. Geometrical models showing M-TPP-based molecular junctions through Au–SR and Au–S(h)R bondings.

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    Spin-resolved transmission spectra of (a) Co-TPP(s)2, (b) Co-TPP(SH)2, (c) Mn-TPP(s)2, and (d) Mn-TPP(SH)2 at zero bias.

    Fig. 2. Spin-resolved transmission spectra of (a) Co-TPP(s)2, (b) Co-TPP(SH)2, (c) Mn-TPP(s)2, and (d) Mn-TPP(SH)2 at zero bias.

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    (a) [(e)] Atomic sites projected DOS of central molecule in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding, and atomic sites projected DOS of (b) [(f)] S, (c) [(g)] Mn, and (d) [(h)] TPP in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding.

    Fig. 3. (a) [(e)] Atomic sites projected DOS of central molecule in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding, and atomic sites projected DOS of (b) [(f)] S, (c) [(g)] Mn, and (d) [(h)] TPP in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding.

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    Position-dependent local DOS from the left end to the right end of the central scattering region in (a) [(c)] α and (b) [(d)] β spin state of Mn-TPP(s)2 [Mn-TPP(SH)2].

    Fig. 4. Position-dependent local DOS from the left end to the right end of the central scattering region in (a) [(c)] α and (b) [(d)] β spin state of Mn-TPP(s)2 [Mn-TPP(SH)2].

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    (a) Interatomic transmission pathway at –0.26 eV for β spin state of Co-TPP(s)2, and (b) interatomic transmission pathway at –0.87 eV for β spin state of Co-TPP(SH)2. Arrow color means direction of electron transport.

    Fig. 5. (a) Interatomic transmission pathway at –0.26 eV for β spin state of Co-TPP(s)2, and (b) interatomic transmission pathway at –0.87 eV for β spin state of Co-TPP(SH)2. Arrow color means direction of electron transport.

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    Eigenfunctions of transmission eigenchannels for β spin states of Co-TPP(s)2 and Co-TPP(SH)2 at Fermi energy and the energy values of transmission dips, with isovalue being set to be 0.1.

    Fig. 6. Eigenfunctions of transmission eigenchannels for β spin states of Co-TPP(s)2 and Co-TPP(SH)2 at Fermi energy and the energy values of transmission dips, with isovalue being set to be 0.1.

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    • Table 1. Spin-filtering efficiencies of M-TPP-based molecular junctions through Au–SR and Au–S(H)R bondings.

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      Table 1. Spin-filtering efficiencies of M-TPP-based molecular junctions through Au–SR and Au–S(H)R bondings.

      MV/%Cr/%Mn/%Fe/%Co/%
      Au–SR60.44.448.493.74.6
      Au–S(H)R66.430.399.599.66.6

    • Table 2. Energy positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for Mn-TPP(S)2 and Mn-TPP(SH)2.

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      Table 2. Energy positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for Mn-TPP(S)2 and Mn-TPP(SH)2.

      ModelSpin stateHOMO/eVLUMO/eV
      Mn-TPP(S)2α spin−0.93110.4747
      β spin−0.01330.1097
      Mn-TPP(SH)2α spin−1.43920.5429
      β spin−0.01410.0084
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    Jing Zeng, Ke-Qiu Chen, Yanhong Zhou. Exploring how hydrogen at gold–sulfur interface affects spin transport in single-molecule junction[J]. Chinese Physics B, 2020, 29(8):

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    Paper Information

    Received: Mar. 6, 2020

    Accepted: --

    Published Online: Apr. 29, 2021

    The Author Email: Zeng Jing (keqiuchen@hnu.edu.cn)

    DOI:10.1088/1674-1056/ab90f2

    Topics

    Nuclear physics
    Particles and fields
    Particle and nuclear astrophysics and cosmology