Heterostructures of transition metal (TM)-doped HfSe ₂ /SnSe ₂ : Adjusting optoelectronic and magnetic characteristics

In this research, we utilized first-principles computational methods to conduct an in-depth investigation of the magnetic and optoelectronic characteristics of HfSe 2 /SnSe 2 doped with transition metals (TM/HfSe 2 /SnSe 2 , [Formula: see text], Fe, Co, Ni, Cu) heterojunctions. The results obtained are as follows: Mn, Fe and Co doping induced half-metallicity in the heterostructure, with total magnetic moments of 5.89, 10.03 and 5.74[Formula: see text] [Formula: see text]B, respectively; Ni doping retained nonmagnetic semiconductor characteristics (bandgap 0.667[Formula: see text]eV), while Cu doping resulted in nonmagnetic metallic behavior. The ferromagnetic (FM) ground state of Mn/Fe/Co-doped systems was confirmed by positive [Formula: see text] values, with spin-up electrons dominating. Furthermore, the incorporation of transition metals also elevates the static permittivity and induces a red shift in the Light absorption edge. This demonstrates that the method of transition metal doping can efficiently adjust the magnetic, optoelectronic characteristics of the HfSe 2 /SnSe 2 heterostructure. The results of this study offer vital theoretical backing for the real-world applications of TM/HfSe 2 /SnSe 2 heterostructures in the domains of optoelectronics and spintronics.