High-pressure structure, decomposition, and superconductivity of MoS2

Oto Kohulák, Roman Martoňák, and Erio Tosatti
Phys. Rev. B 91, 144113 – Published 23 April 2015

Abstract

The high pressure structural and electronic evolution of bulk MoS2, an important transition metal layered dichalchogenide, is currently under active investigation, particularly in search of superconductivity. Recent theoretical and experimental work predicted and verified a 2Hc2Ha layer sliding structural transition at 20 GPa and a band overlap semiconductor-semimetal transition in the same pressure range. The poorly metallic and nonsuperconducting 2Ha structure is known to persist up to a pressure of 81 GPa, but properties at higher pressures remain experimentally unknown. Here we predict, with a first-principles evolutionary search, that major structural and electronic transformations should take place in equilibrium at higher pressures near 130–140 GPa. The main motif is a decomposition into MoS + S, also heralded in a small bimolecular cell by the appearance of a metastable nonlayered metallic MoS2 structure with space group P4/mmm. Unlike semimetallic 2HaMoS2, the new high pressure phases are expected to be fully metallic and superconducting with higher critical temperatures than even alkali-intercalated MoS2.

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  • Received 3 December 2014
  • Revised 24 February 2015

DOI:https://doi.org/10.1103/PhysRevB.91.144113

©2015 American Physical Society

Authors & Affiliations

Oto Kohulák1, Roman Martoňák1,*, and Erio Tosatti2,3

  • 1Department of Experimental Physics, Comenius University in Bratislava, Mlynská Dolina F2, 842 48 Bratislava, Slovakia
  • 2International School for Advanced Studies (SISSA) and CNR-IOM Democritos, Via Bonomea 265, I-34136 Trieste, Italy
  • 3The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, Italy

  • *martonak@fmph.uniba.sk

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Issue

Vol. 91, Iss. 14 — 1 April 2015

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