Magnetic and optical properties of (Mn, Tc) co-doped HfS2 monolayer: A first-principles study

In this paper, the influence of co-doping of two transition metals (Mn, Tc) on the magnetic and optical properties of HfS₂ was investigated through first-principles calculations. The magnetic properties of the (Mn, Tc) co-doped HfS₂ system are attributed to a hybridization between Mn: 3d, Tc: 4d, and the adjacent S: 3p orbitals. Furthermore, ferromagnetism stability increases significantly under tensile strain, but decreases under compressive strain until it switches to a ferrimagnetic state. In addition, tensile strain increases the Curie temperature, while compressive strain decreases the Curie temperature. Subsequently, we examine the optical properties and find that the infrared absorption coefficient and reflectivity are enhanced under doping and biaxial compression strain conditions. In conclusion, (Mn, Tc) co-doped HfS₂ dilute magnetic semiconductor is expected to be a key material in the next generation of Spintronic devices and optoelectronic devices.