M3XSe4 (M = V, Cr; X = S, Te) monolayers: Intrinsic high-temperature ferromagnetic semiconductors and half metals

Abstract

Creating low dimensional ferromagnetic (FM) semiconductors or half metals with strong FM orders is promising to meet the requirement for next-generation spintronics. However, most of the demonstrated FM semiconductors or half metals suffer from low Curie temperatures (TCs). Here, by first-principles calculations, we predict that the two-dimensional (2D) M3XSe4 (M = V, Cr; X = S, Te) monolayers are a type of intrinsic 2D ferromagnets with thermodynamical stability. Our results show that V3XSe4 (X = S, Te) monolayers are FM semiconductors with indirect bandgaps of 0.60 and 0.50 eV, respectively. Particularly, both structures are revealed to have high TCs of 387 and 770 K and suppress the application limit of room-temperature. In addition, Cr3XSe4 (X = S, Te) monolayers are FM half metals with 100% spin-polarized currents. Moreover, the electronic and magnetic properties of these M3XSe4 monolayers can be modulated by biaxial strains. V3TeSe4 monolayer can be tuned to be room temperature direct bandgap semiconductor under biaxial 1% tensile strain, and TC of V3SSe4 can be largely enhanced under compressive strains. Our results suggest that M3XSe4 monolayers are promising candidates for spintronic devices.