Condensed Matter > Materials Science
[Submitted on 1 Jul 2024
]
Title: Stabilizing charge density wave by mixing transition metal elements in monolayer XS$_2$ with trigonal-prismatic coordination
Title: 通过在单层XS$_2$中混合过渡金属元素来稳定电荷密度波
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.
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