Dirac semimetallic Janus Ni-trihalide monolayer with strain-tunable magnetic anisotropy and electronic properties.

Two-dimensional (2D) ferromagnetic (FM) semiconductors have been paid much attention due to the potential applications in spintronics. Here, the electronic and magnetic properties of 2D Janus Ni-trihalide monolayer Ni2X3Y3 (X, Y = I, Br, Cl; X ≠ Y) are investigated by first-principle calculations. The properties of Ni2X3Y3 (X, Y = I, Br, Cl; X ≠ Y) monolayers are compared by selecting the NiCl3 monolayer as the reference material. Ni2X3Y3 monolayers have two distinct magnetic ground states of ferromagnetic (FM) and antiferromagnetic (AFM). In the Ni2X3Y3 monolayer, two different orbital splits were observed, one semiconductor state and the other semimetal state. The semimetal state of Ni2X3Y3 can be tuned to semiconductor or metallic state when biaxial strain is applied. The magnetic anisotropy energy (MAE) of the Ni2X3Y3 monolayer can display variations compared to that of the NiCl3 monolayer, with the direction of easy magnetization being influenced by the specific halogen elements present. The easy magnetization direction of Ni2X3Y3 can also be changed by applying biaxial strain. The Tc of Ni2X3Y3 is predicted to be about 100 K according to the calculation of the EAFM-EFM model. The design of the Janus Ni2X3Y3 structure has expanded the range of 2D magnetic materials, a significant contribution has been made to the advancement of spintronics and its applications.