INTERLAYER INTERACTION AND SCREENING INMoS2

Ivan N. Yakovkin ()
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Ivan N. Yakovkin: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine

Surface Review and Letters (SRL), 2014, vol. 21, issue 03, 1-7

Abstract: Electronic band structures and phonon bands of bulk, bilayer and monolayerMoS2are studied by DFT and GW methods and discussed in the framework of applicability of the 2D model for layered systems. TheMoS2monolayer is found to be a direct gap semiconductor with the top of the valence band and the bottom of the conduction band atK-point. For a bulkMoS2, the bandgap, estimated within GW, agrees with the indirect bandgap obtained in experiment. However, for aMoS2monolayer, the GW-derived gap exceeds the energy of the photoluminescence line by ~0.9 eV. In contrast, the LDA value (1.84 eV) is consistent with the position of the photoluminescence line as well as with absorption spectroscopy and photoconductivity experiments. A significant overlap of the LDA-derived electron densities (in contrast to GGA results) indicates that the interlayer interaction inMoS2can be explained by the exchange interaction. Phonon bands, calculated forMoS2monolayer and bilayer within LDA, are consistent with Raman spectra, thus indicating the capability of LDA to correctly describe interactions in the layered system, including the interlayer interactions usually attributed to van der Waals forces.

Keywords: Layered systems; MoS2; density functional calculations; electronic band structure; 68.47.Fg; 73.20.At; 73.22.-f (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0218625X14500395

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