Intrinsic Air Stability Mechanisms of Two-dimensional Transition Metal Dichalcogenide Surfaces: Basal versus Edge Oxidation

  • Authors:
    Roberto Longo (UT/Dallas), Rafik Addou (UT/Dallas), Santosh KC (UT/Dallas), Ji-Young Noh (UT/Dallas), Christopher M. Smyth (UT/Dallas), Diego Barrera (UT/Dallas), Chenxi Zhang (UT/Dallas), Julia W. Hsu (UT/Dallas), Robert M. Wallace (UT/Dallas), Kyeongjae Cho (UT/Dallas)
    Publication ID:
    Publication Type:
    Received Date:
    Last Edit Date:
    2383.001 (University of Texas/Dallas)
    2400.009 (University of Texas/Austin)


A comparative analysis of the stability of various TMDs (MX2: M = Mo, W; X = S, Se) in the air is performed using density-functional theory (DFT) as well as x-ray photoelectron spectroscopy (XPS). We find that the surface chemistry of the basal plane of sulfides and selenides is relatively stable in the air although for completely different reasons, which can be explained by investigating oxygen dissociative adsorption kinetics and thermodynamics.

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