2014/07/10 by Michaela Rifliková, Roman Martoňák, Erio Tosatti · 1 citation
Materials Science · Physics and Astronomy · #2D Materials and Applications #Algorithm #Closing (real estate) #Computer science #Iron-based superconductors research #MXene and MAX Phase Materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.90.035108
published as Physical Review B 90, 035108 (2014)
openalex publication_date 2014/07/10 · arxiv created 2016/05/17 · arxiv updated 2016/05/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Layered molybdenum dichalchogenides are semiconductors whose gap is controlled by delicate interlayer interactions. The gap tends to drop together with the interlayer distance, suggesting collapse and metallization under pressure. We predict, based on first-principles calculations, that layered semiconductors 2Hc-MoSe2 and 2Hc-MoTe2 should undergo metallization at pressures between 28 and 40 GPa (MoSe2) and 13 and 19 GPa (MoTe2). Unlike MoS2 where a 2Hc \ensuremath→ 2Ha layer-sliding transition is known to take place, these two materials appear to preserve the original 2Hc layered structure at least up to 100 GPa and to increasingly resist lubric layer sliding under pressure. Similar to metallized MoS2, they are predicted to exhibit a low density of states at the Fermi level, and presumably very modest superconducting temperatures, if any. We also study the \ensuremathβ-MoTe2 structure, metastable with a higher enthalpy than 2Hc-MoTe2. Despite its ready semimetallic and (weakly) superconducting character already at zero pressure, metallicity is not expected to increase dramatically with pressure.