Stabilizing charge density wave by mixing transition metal elements in monolayer XS${}_2$ with trigonal-prismatic coordination

Abstract

The electronic structure and phonon dispersion of XS${}_2$ with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS${}_2$ structure with trigonal-prismatic coordination are studied from first principles. Although each XS${}_2$ is dynamically unstable, CoS${}_2$, TcS${}_2$, RuS${}_2$, and RhS${}_2$ can be stabilized by developing charge density waves in the (2$\times$2) supercell, leading to metal-insulator transitions. Without really needing the metal-insulator transitions and large atomic distortions, additional energy may be gained in the total energy by mixing transition metal elements to create high-entropy combinations for X, presenting a wide range of high-entropy XS${}_2$ compounds that exhibit a variety of band structures, including direct- and indirect-gap semiconductors, metals, and semimetals.

5 pages, 3 figures, 1 table