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

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. Reminiscent of this material's frictional properties, free mutual sliding of layers takes place at this transition, where the original 2H$_c$ stacking changes to a 2H$_a$ stacking typical of 2H-NbSe$_2$, a transformation which explains for the first time previously mysterious X-ray diffraction data. Phonon and electron phonon calculations suggest that metallic pristine MoS$_2$ will require ultrahigh pressures in order to develop superconductivity.