Structure change, layer sliding, and metallization in high-pressure MoS2

Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS2, 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 2Hc stacking changing to a 2Ha stacking typical of 2H-NbSe2, an event explaining for the first time previously mysterious X-ray diffraction and Raman spectroscopy data. Phonon and electron phonon calculations suggest that pristine MoS2, once metallized, will require ultrahigh pressures in order to develop superconductivity.