|
摘要
|
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. |
GoogleAnalytics