First principles study on 2H–1T' transition in MoS2 with copper

Huang, H. H.; Fan, Xiaofeng; Singh, David J.; Zheng, W. T.

doi:10.1039/c8cp05445b

Title: First principles study on 2H–1T' transition in MoS₂ with copper

Journal Article · Tue Oct 02 00:00:00 EDT 2018 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c8cp05445b· OSTI ID:1480052

Huang, H. H. ^[1];

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Jilin Univ., Changchun (China)
Univ. of Missouri, Columbia, MO (United States)

In this paper, the electronic properties of MoS₂ are strongly controlled by the structure, providing a route to their modulation. We report, based on first principles calculations, that the adsorption of metal atom Cu on the 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 MoS₂ by charge transfer from Cu in the case of the 1T' phase. This is distinct from the behavior in the 2H phase, where Cu does not donate any charge, and it is also distinct from alkali metal adsorption, where charge is donated to both 2H and 1T' MoS₂. Charge donation to the 1T' phase by Cu stabilizes it with respect to the 2H structure and importantly, it also reduces the energy barrier between the 2H and 1T' structures. This difference reflects the higher electronegativity of Cu, which also indicates that Cu-modified MoS₂ can be expected to be less chemically reactive than MoS₂ with alkali metal adatoms. The main atomic mechanism of the structural transition is the gliding of S atoms on the 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 them are as effective as Cu in inducing the transition.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014607; SC00014607

OSTI ID:: 1480052

Alternate ID(s):: OSTI ID: 1477895

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 42; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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Title: First principles study on 2H–1T' transition in MoS2 with copper

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Title: First principles study on 2H–1T' transition in MoS₂ with copper