Phase transition and superconductivity in ReS2, ReSe2 and ReTe2

Phys Chem Chem Phys. 2018 Nov 28;20(46):29472-29479. doi: 10.1039/c8cp05333b.

Abstract

Transition metal dichalcogenides have attracted significant attention due to both fundamental interest and their potential applications. Here, we have systematically explored the crystal structures of ReX2 (X = S, Se, and Te) over the pressure range of 0-300 GPa, employing swarm-intelligence-based structure prediction methodology. Several new structures are found to be stable at high pressures. The calculated enthalpy of formation suggested that all predicted high-pressure structures are stable against decomposition into elemental end-members. Moreover, we found that the simulated X-ray diffraction patterns of ReSe2 are in good agreement with experimental data. Pressure-induced metallization of ReX2 has been revealed from the analysis of its electronic structure. Our electron-phonon coupling calculations indicate ReSe2 and ReTe2 are superconducting phases at high pressures.