Structure change, layer sliding, and metallization in high-pressure MoS${}_2$

Abstract

Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS${}_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict a structural transition. Free mutual sliding of layers takes place at this transition, the original 2H${}_c$ stacking changing to a 2H${}_a$ stacking typical of 2H-NbSe${}_2$, an event explaining for the first time previously mysterious X-ray diffraction and Raman spectroscopy data. Phonon and electron phonon calculations suggest that pristine MoS${}_2$, once metallized, will require ultrahigh pressures in order to develop superconductivity.

13 pages, 7 figures

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• High pressure effect on structure, electronic structure and thermoelectric properties of MoS${}_2$

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