First principles study of two-dimensional high-temperature antiferromagnetic semiconductor MoICl2 under strain effect

Two-dimensional antiferromagnetic materials with room-temperature magnetism are ideal materials for antiferromagnetic spintronic devices. In this paper, antiferromagnetic monolayer MoICl2 based on first-principles calculations is reported. We predict that monolayer MoICl2 is an antiferromagnetic semiconductor with an indirect bandgap. In the study of strain-induced effects on the system, the electronic structure, bandgap, and magnetic anisotropy energy of monolayer MoICl2 undergo significant changes. However, its magnetic ground state remains unaffected and continues to exhibit antiferromagnetic behavior. Particularly, we predict that the Néel temperature (TN) of monolayer MoICl2 is 53 K and that TN can be further increased to 380 K at a biaxial compressive strain of 6%. The results indicate that monolayer MoICl2 can serve as a potential candidate material for spintronics applications.