Two-Dimensional Magnetic Semiconductors by Substitutional Doping of Monolayer PtS<sub>2</sub>
Zeyneb Bordjiba, Paresh C. Rout, Minglei Sun, Athmane Meddour, Udo Schwingenschlögl
Abstract
Using first-principles calculations, we study the electronic and magnetic properties of monolayer PtS 2 doped substitutionally with 3d transition metals. We obtain nonmagnetic semiconductors by doping with Ti and Ni, half-metals by doping with V and Cr, ferromagnetic semiconductors by doping with Co, and antiferromagnetic semiconductors by doping with Mn and Fe. Total magnetic moments of up to 3 μ B are created. The Curie temperature is determined by means of a Heisenberg model in the mean-field approximation and adopting Monte Carlo simulations. 1T phase transition-metal dichal-cogenides turn out to be a promising platform for realizing two-dimensional magnetic semiconductors.