studying the effects of 3d-4d TM co-doping on the properties of 2D monolayer PdS₂ nanostructures

In this paper, first-principles calculations based on density functional theory (DFT) of spin polarization are performed to study the magnetic and electronic properties of the nanostructured PdS2 monolayer system with co-doping of 3d-4d transition metal substitution.In the presence of pairs of Cr-Mo and Mn-Tc atoms, the pristine non-magnetic system get magnetic with values of 3.83µB and 1.60µB, respectively. Also, the value of the initial energy gap of 1.2eV is significantly reduced and for doping Cr-Mo and Mn-Tc impurities, the up-down spin gaps of (Eg=0.48eV, Eg=0.23eV) and (Eg=0.43eV, Eg=0.3eV) can be obtained. The findings indicate that the originally non-magnetic PdS2 semiconductor, when doped with Fe-Ru or Co-Rh transition metals, transitions to a magnetic system,exhibiting a magnetic moments 3.26µB (1y µB). It also acquires the semi-metallic property with the spin band gap (Eg=0.54eV) Eg=0.25eV, which is considered the basis for the construction of spintronic-valleytronics devices. Apart from pairs of Ti-Zr and Cu-Ag TM that give the system a metallic character, other doping Sc-Y, V-Nb, Ni-Pd and Zn-Cd play a weakly magnetic and electronic role in the structure.