A systematic study of TMO _n (TM = V, Cr, Mn, and Fe; n = 3 and 6) clusters embedded in a PtS₂ monolayer.

ABSTRACT: Doping-based magnetism engineering is an effective approach to synthesize new multifunctional two-dimensional (2D) materials from their non-magnetic counterparts. In this work, doping with TMO _n clusters (TM = V, Cr, Mn, and Fe; n = 3 and 6) is proposed to induce feature-rich electronic and magnetic properties in a PtS₂ monolayer. The pristine monolayer is a non-magnetic semiconductor with an indirect energy gap of 1.81 (2.67) eV as obtained from PBE(HSE06)-based calculations. PtS₃-type multivacancies magnetize significantly the monolayer, inducing the emergence of half-metallicity. In this case, a total magnetic moment of 1.90 μ_B is obtained and magnetic properties are produced mainly by atoms around the vacancy sites. Meanwhile, t

SUBMITTER: Tien NT 

PROVIDER: S-EPMC11414832 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature