2022/10/25 by Qiuyue Ma, Ma, Qiuyue, Li, Yingmei +4
Materials Science · #2D Materials and Applications #MXene and MAX Phase Materials #Heusler alloys: electronic and magnetic properties
paper · pdf · doi:10.48550/arxiv.2210.13727
Two-dimensional (2D) half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. Here we have adopted a first-principles calculation method to predict the magnetic properties of intrinsic, Se-doped, and biaxial strain tuning Cr2AsP monolayer. The Janus Cr2AsP monolayer is proved to be an intrinsic ferromagnetic (FM) semiconductor with a exchange splitting bandgap of 0.15 eV at the PBE+U level. Concentration-dependent Se doping such as Cr2As1-xSexP (x = 0.25, 0.50, 0.75) can regulate Cr2AsP from FM semiconductor to FM half-metallicity. Specifically, the spin-up channel crosses the Fermi level, while the spin-down channel has a bandgap. More interestingly, the wide half-metallic bandgaps and spin bandgaps make them have important implications for the preparation of spintronic devices. At last, we also explore the effect of biaxial strain from -14% to 10% on the magnetism of the Cr2AsP monolayer. There appears a transition from FM to antiferromagnetic (AFM) at a compressive strain of -10.7%, originating from the competition between the indirect FM superexchange interaction and the direct AFM interaction between the nearest-neighbor Cr atoms. Additionally, when the compressive strain to -2% or the tensile strain to 6%, the semiconducting Cr2AsP becomes a half-metallic material. These charming properties render the Janus Cr2AsP monolayer with great potential for applications in spintronic devices.