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Unraveling the Role of Interfacial Interactions in Electrical Contacts of Atomically Thin Transition-Metal Dichalcogenides
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    Unraveling the Role of Interfacial Interactions in Electrical Contacts of Atomically Thin Transition-Metal Dichalcogenides
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    • Meiying Gong
      Meiying Gong
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
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    • Dabao Xie
      Dabao Xie
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
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    • Yiqian Tian
      Yiqian Tian
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
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    • Zeqi Hua
      Zeqi Hua
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
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    • Congmin Zhang
      Congmin Zhang
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
    • Meng Li
      Meng Li
      College of Science, China Jiliang University, 310018 Hangzhou, China
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    • Dan Cao
      Dan Cao
      College of Science, China Jiliang University, 310018 Hangzhou, China
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    • Jing Zhou
      Jing Zhou
      State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Science, 200083 Shanghai, China
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    • Xiaoshuang Chen
      Xiaoshuang Chen
      State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Science, 200083 Shanghai, China
    • Haibo Shu*
      Haibo Shu
      College of Optical and Electronic Technology, China Jiliang University, 310018 Hangzhou, China
      State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Science, 200083 Shanghai, China
      *Email: [email protected]
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    ACS Nano

    Cite this: ACS Nano 2025, 19, 4, 4718–4730
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    https://doi.org/10.1021/acsnano.4c15341
    Published January 23, 2025
    Copyright © 2025 American Chemical Society

    Abstract

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    Van der Waals (vdW) contact has been widely regarded as one of the most potential strategies for exploiting low-resistance metal–semiconductor junctions (MSJs) based on atomically thin transition-metal dichalcogenides (TMDs), but this method is still not efficient due to weak metal–TMD interfacial interactions. Therefore, an understanding of interfacial interactions between metals and TMDs is essential for achieving low-resistance contacts with weak Fermi level pinning (FLP). Herein, we report how the interfacial interactions between metals and TMDs affect the electrical contacts by considering more than 90 MSJs consisting of a semiconducting TMD channel and different types of metal electrodes, including bulk metals, MXenes, and metallic TMDs. We reveal that the vdW contact scheme cannot ensure the formation of low-resistance metal–TMD contacts. The interfacial coupling between metals and TMDs leads to a delicate competition between the FLP and carrier tunneling efficiency, which explains the broad experimental observations in which the weakly coupled van der Waals contacts usually show high contact resistance, while the strongly coupled metal–TMD contacts suffer from strong FLP. Benefiting from the low Schottky barrier and weak FLP, bulk Ag is a promising electrode for n-type MoS2 devices with a contact resistance of 83 Ω μm at a carrier concentration of 5.95 × 1013 cm–2, and 1T′-phase MoS2 and Sc2NO2 are identified as superior contact electrodes for p-type WSe2 devices. This work offers a general rule to exploit high-performance MSJs and clarifies the key role of interfacial coupling in the electrical contacts of TMD-based devices.

    Copyright © 2025 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsnano.4c15341.

    • Structural, energetic, and electronic parameters of metal electrodes and metal–MoS2 and metal–WSe2 junctions; interfacial difference charge-density distributions of metal–MoS2 junctions; projected band structures and electrostatic potential distribution of metal–MoS2 and metal–WSe2 junctions; Fermi level pinning in 3D metal–MoS2 junctions with a large interfacial distance; contact parameters of metal–WSe2 and metal–MoS2 junctions; previously reported contact resistances of MSJs; electronic structures and contact properties of Nb-doped and Y-doped MoS2; contact resistances of metal–WSe2 junctions; comparison of contact performance among previously reported metal–TMD junctions; and electronic and contact properties of the Ag–MoS2 junction with defects and impurities (PDF)

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    ACS Nano

    Cite this: ACS Nano 2025, 19, 4, 4718–4730
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acsnano.4c15341
    Published January 23, 2025
    Copyright © 2025 American Chemical Society

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