Realizing new Janus 2D spintronic materials from the non-magnetic 1T-PdSO monolayer through vacancy defects and doping

Two-dimensional Janus materials are highly promising for spintronic applications due to their asymmetric structures and tunable properties. This study explores the magnetic properties of the PdSO monolayer induced by dopant elements, using first-principles calculations. The pristine monolayer is a semiconductor with an indirect band gap of 0.90 eV (PBE) and 1.78 eV (HSE06). Pd-vacancies induce half-metallicity and a magnetic moment of 4.00 ${\mu }_B$, while O and S-vacancies reduce the band gap without inducing magnetism. Transition metal doping (V, Cr, Mn, Fe) and non-metal doping (B, C, N, F) significantly alter magnetic properties. Mn-doping creates a diluted magnetic semiconductor, while V, Cr, and Fe-doping results in half-metallicity. Non-metal dopants like B, N, and F induce magnetization, while C-doping leads to a non-magnetic semiconductor state. These results highlight effective strategies for magnetizing PdSO monolayers for spintronic applications.