LAUSR

Abstract The structure, electronic, and magnetic properties of 5d series transition metal atoms (TMs) (Hf to Hg) substitution doping antimonene are systematically investigated within the framework of the generalized gradient approximation density functional theory (DFT-GGA) calculations. Our results indicate that identical magnetic ground states are obtained both GGA and GGA with on-site Coulomb repulsion (GGA + U) methods, and the magnetic moment mainly arises from the localized 5d electrons of the 5d TMs. By selective doping different 5d TM atom, antimonene can be regulated from a spin non-polarized to spin-polarized semiconductor and metal. Interestingly, based on GGA + U level, we have demonstrated the spin-polarized semiconducting properties of Hf, Ta, W, Re, Os-substituted antimonene systems, and they can further transform into magnetic half-metallic by electronic or hole doping. Besides these, the weak magnetic coupling is found in the two identical TM impurity antimonene systems. The largest perpendicular magnetic anisotropy energy (MAE) manifests in Re@Sb, up to 18.33 meV in our research systems, and its physics origin of the large MAE is explored in detail in this article. These findings provide an efficient method to tune the physics properties of antimonene, supporting the potential application in the field of spintronics.