Tunable magnetic properties of two-dimensional Janus NiClI monolayer

Two-dimensional (2D) magnetic materials have received much attention due to their fascinating physical properties. In the present work, density functional theory calculations shows that Janus NiClI monolayer stands as a bipolar magnetic semiconductor, showcasing a significant magnetic anisotropy energy (MAE) of 1.47 meV per Ni. Such pronounced MAE can be significantly enhanced under compressive strain. The variation of MAE during the strain applying can be explained by the second-order perturbation theory of spin-orbit coupling. In addition, hole doping and electron doping provide a powerful means to engineer the NiClI to be half-metallicity, exhibiting opposite spin directions. This work will stimulate the application of 2D magnetic materials in future spintronic nanodevices.