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What Limits the Intrinsic Mobility of Electrons and Holes in Two Dimensional Metal Dichalcogenides?

  • Long Cheng
    Long Cheng
    Texas Materials Institute and Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States
    More by Long Cheng
  •  and 
  • Yuanyue Liu*
    Yuanyue Liu
    Texas Materials Institute and Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States
    *[email protected]
    More by Yuanyue Liu
Cite this: J. Am. Chem. Soc. 2018, 140, 51, 17895–17900
Publication Date (Web):September 24, 2018
https://doi.org/10.1021/jacs.8b07871
Copyright © 2018 American Chemical Society

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    Abstract

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    Two-dimensional (2D) metal dichalcogenides (MX2) are the most common type of 2D semiconductors and have shown great potential for a wide range of chemical and physical applications. However, they are limited by a low electron/hole mobility, which has been recognized as one of the major challenges impeding their further developments, and urges efforts to understand the mobility-limiting factors and discovery of higher-mobility alternatives. Here using density functional perturbation theory and Wannier interpolation of the electron–phonon matrix to study a wide range of MX2, we find that the intrinsic carrier mobility, in contrast to common belief, neither correlates with the effective mass nor can be assessed by the widely used deformation potential theory; instead it is limited by the longitudinal optical (LO) phonon scattering for most MX2, while for MoS2 and WS2, the mobility is limited by the longitudinal acoustic (LA) phonon scattering. Furthermore, we find that the LO scattering strength is strongly correlated with the magnitude of the Born effective charge, suggesting that the carrier transport is greatly affected by the electric polarization change induced by the atomic vibration. This finding enables us to use the Born effective charge to rapidly screen the 2D MX2 database for high-mobility semiconductor candidates. Our work reveals the underlying factors governing the intrinsic carrier mobility of 2D MX2, offers a practical descriptor for discovering high-mobility candidates, and serves as a paradigm to accurately assess the carrier mobility in 2D semiconductors, thereby paving critical steps toward the development of 2D materials.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/jacs.8b07871.

    • Calculation details; hole mobilities; mode-resolved mobilities; derivation of LO-resolved mobilities; calculated physical properties of 2D MX2 relevant to the mobility; and justification of using bulk dielectric constant over monolayer dielectric constant for estimating the LO-resolved mobility (PDF)

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