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Issue 21, 2016
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Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films

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Abstract

We have performed a systematic density functional study of surface energy of MoS2 films as a function of thickness from one to twelve layers with the consideration of van der Waals (vdW) interactions using the vdW-DF and DFT-D2 methods. Both vdW schemes show that the surface energy will increase with the increase of the number of atomic layers and converge to a constant value at about six layers. Based on the calculated surface energies, we further analyze the surface contact angle of water droplets on the MoS2 film surface using Young's equation as a function of thickness in comparison with experiments, from which the water–MoS2 interfacial energy is derived to be independent of MoS2 thickness. Our calculations indicate that the vdW interactions between the MoS2 layers play an important role in determining surface energy, and results in the thickness dependence of the contact angle of water droplets on the MoS2 film surface. Our results explain well the recent wetting experiment [Nano Lett., 2014, 14(8), 4314], and will be useful for future studies of physical and chemical properties of ultrathin MoS2 films.

Graphical abstract: Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films

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Publication details

The article was received on 04 Jan 2016, accepted on 29 Apr 2016 and first published on 04 May 2016


Article type: Paper
DOI: 10.1039/C6CP00036C
Phys. Chem. Chem. Phys., 2016,18, 14449-14453

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    Thickness dependence of surface energy and contact angle of water droplets on ultrathin MoS2 films

    Y. Guo, Z. Wang, L. Zhang, X. Shen and F. Liu, Phys. Chem. Chem. Phys., 2016, 18, 14449
    DOI: 10.1039/C6CP00036C

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