Phase transition and superconductivity in ReS2, ReSe2 and ReTe2. Issue 46 (20th November 2018)

• Record Type: Journal Article
• Authors: Zhang, Jurong; Sun, Ermiao; Feng, Xiaolei; Liu, Hanyu; Redfern, Simon A. T.; Kanchana, V.; Liu, Guangtao; Wang, Hongbo
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 46(2018)
• Page Start: 29472
• Page End: 29479
• Publication Date: 2018-11-20
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp05333b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Five energetically stable phases of P 1̄′, P 63 / mmc, I 41 / amd, I 4/ mmm and I 4/ mmm ′ were predicted in the ReX2 family of compounds at high pressures. The coordination environment of a Re atom changes from a ReX6 octahedron or a trigonal prism to a ReX8 cuboid coordination with increasing pressure. The high-pressure metallic phases of ReX2 exhibit superconductivity. 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.