Electronic, structural, and magnetic properties of Pt dichalcogenide monolayers are investigated using first-principle calculations. We find that hydrogenation lifts the spin degeneracy in narrow antibonding Pt 5d subband electrons and transforms the nonmagnetic semiconductors PtX2(X=S,Se,Te) into ferromagnetic metals, PtX2-1H; neither strain nor thin-film edges are necessary to support the transition. The trend towards ferromagnetism is most pronounced for X=S, decreasing with increasing atomic weight of the chalcogens.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics