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

The electronic structure and phonon dispersion of XS2 with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS2 structure with trigonal-prismatic coordination are studied from first principles. Although each XS2 is dynamically unstable, CoS2, TcS2, RuS2, and RhS2 can be stabilized by developing charge density waves in the (2×2) supercell, leading to metal-insulator transitions. Without necessitating the metal-insulator transitions and large atomic distortions, the total energy may be lowered by mixing different transition metal elements to create multicomponent combinations for X=Mo, Co, Tc, Ti, Ru, Nb, and Rh in the (2×2) supercell mentioned previously, which offers deeper insight into the stability mechanism of two-dimensional complex-concentrated materials and presents a wide range of XS2 compounds that exhibit a variety of band structures, including direct- and indirect-gap semiconductors, metals, and semimetals. In addition, nonmagnetic MoS2, CoS2, TiS2, and RuS2 become magnetic after being mixed to form MoCoTiRuS8, showing great potential for spintronics applications. locked icon locked icon locked icon locked icon locked icon locked icon locked icon locked icon Physics Subject Headings (PhySH)Charge density wavesElectronic structureLattice dynamicsStructural propertiesTransition metal dichalcogenidesFirst-principles calculations