Two dimensional Janus RuXY (X, Y = Br, Cl, F, I, X ≠ Y) monolayers: ferromagnetic semiconductors with spontaneous valley polarization and tunable magnetic anisotropy

Abstract

Two-dimensional (2D) ferromagnetic (FM) materials with valley polarization are highly desirable for use in valleytronic devices. The 2D Janus materials have fascinating physical properties due to their asymmetrical structures. In this work, the electronic structure and magnetic properties of Janus RuXY (X, Y = Br, Cl, F, I, X ≠ Y) monolayers are systematically studied using first-principles calculations. RuBrCl, RuBrF, and RuClF monolayers are all FM semiconductors. The valley polarization is present in the band structure and this is determined by the spin orbit coupling (SOC). The valley splitting energy of the RuClF monolayer is as large as 204 meV, with a perpendicular magnetic anisotropy (PMA) energy of 1.918 mJ m⁻² and a Curie temperature of 316 K. Therefore, spontaneous valley polarization at room temperature will be seen in the RuClF monolayer. The Curie temperature of the RuBrF monolayer is higher than that of the RuClF, but the magnetic anisotropy energy (MAE) is in-plane magnetic anisotropy (IMA). The valley splitting energy of the RuBrCl monolayer is higher and the PMA energy is lower than that of the RuClF monolayer. The Curie temperature was only 197 K. The valley polarization was modulated in the RuXY monolayers at different biaxial strains, during which the semiconductor properties are still maintained. The PMA of the RuClF and RuBrCl monolayers is enhanced by the biaxial compressive strains, which are mainly attributed to the variation of the (d_yz, d²_z) orbital matrix elements of the Ru atoms. The MAE of the RuBrF monolayer is tuned from IMA into PMA at a biaxial strain of −6%. These results show an example of a 2D Janus ferrovalley material.