Transition-metal Impurities in PtSe₂

PtSe₂ is a recently synthesized, semiconducting two-dimensional (2D) transition metal dichalcogenide whose ground state structure is the 1T rather than the more typical 1H phase. For applications of 2D materials in areas such as spintronics, there is a need for stable, semiconducting magnetic materials. As in the case of three-dimensional, bulk semiconductors, creation of dilute magnetic semiconductors through doping with magnetic elements provides an appealing route. In the present work, we have investigated the inclusion of transition-metal impurities as cation dopants in PtSe₂ through the use of density functional theory calculations. We find that both hole and electron magnetism can be stabilized in PtSe₂ with minimal impact on the relative stability between structural phases and explore the nature of the magnetic moment within the context of the local electronic structure. Furthermore, we examine the magnetic coupling between multiple impurities in order to determine which have the more robust ferromagnetic coupling.