Phase transition and superconductivity in ReS2, ReSe2 and ReTe2

Zhang, Jurong and Sun, Ermiao and Feng, Xiaolei and Liu, Hanyu and Redfern, Simon A T and V, Kanchana and Liu, Guangtao and Wang, Hongbo (2018) Phase transition and superconductivity in ReS2, ReSe2 and ReTe2. Physical Chemistry Chemical Physics. ISSN 1463-9076

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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.

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