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First Principles Study on 2H-1T' Transition in MoS2 with Copper


The electronic properties of MoS2 are strongly controlled by structure providing a route to their modulation. We report, based on first principles calculations, that the adsorption of metal atom Cu on surface can induce the phase transition of MoS2 from the semiconducting 2H to the metallic 1T' phase. Cu-adsorption results in effective n-type doping of the MoS2 by charge transfer from the Cu in the case of the 1T' phase. This is distinct from the behavior on the 2H phase, where Cu does not donate charge, and also distinct from alkali metal adsorption, where charge is donated to both 2H and 1T' MoS2. The charge donation to the 1T' phase by Cu stabilizes it with respect to the 2H structure, and importantly also reduces the energy barrier between the 2H and 1T' structures. This difference reflects the higher electronegativity of Cu, which also means that Cu modified MoS2 can be expected to be less chemically reactive than MoS2 with alkali metal adatoms. The main atomic mechanism of structural transition is the gliding of S atoms on upper surface. Finally, we report the energetics of the 2H to 1T' transition with several other adatoms, Ag, Au, Ni, Pt and Pd, but none of these is as effective as Cu in inducing the transition.

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Publication details

The article was received on 27 Aug 2018, accepted on 02 Oct 2018 and first published on 02 Oct 2018

Article type: Paper
DOI: 10.1039/C8CP05445B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    First Principles Study on 2H-1T' Transition in MoS2 with Copper

    H. H. Huang, X. Fan, D. J. Singh and W. T. Zheng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05445B

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