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Phonons in single-layer and few-layer MoS2
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TLDR
In this paper, the phonon dispersion relations of the single-layer and bulk dichalcogenides MoS2 and WS2 were investigated and the behavior of the Raman-active modes A1g and E 1 2g as a function of the number of layers was explored.Abstract:
We report ab initio calculations of the phonon dispersion relations of the single-layer and bulk dichalcogenides MoS2 and WS2. We explore in detail the behavior of the Raman-active modes A1g and E 1 2g as a function of the number of layers. In agreement with recent Raman spectroscopy measurements [C. Lee et al., ACS Nano 4, 2695 (2010)], we find that the A1g mode increases in frequency with an increasing number of layers while the E 1g mode decreases. We explain this decrease by an enhancement of the dielectric screening of the long-range Coulomb interaction between the effective charges with a growing number of layers. This decrease in the long-range part overcompensates for the increase of the short-range interaction due to the weak interlayer interaction.read more
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