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

Chi-Cheng Lee; Yukiko Yamada-Takamura

doi:10.1103/PhysRevB.111.035120

paper

Stabilizing charge density wave by mixing transition metal elements in monolayer XS $_{2}$ with trigonal-prismatic coordination

arXiv:2407.00880 · doi:10.1103/PhysRevB.111.035120

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

Stabilizing charge density wave by mixing transition metal elements in monolayer XS2​ with trigonal-prismatic coordination

Abstract

References in corpus (11)

Stabilizing charge density wave by mixing transition metal elements in monolayer XS $_{2}$ with trigonal-prismatic coordination