Mn-doped monolayer MoS2: An atomically thin dilute magnetic semiconductor

Abstract

We investigate the electronic and magnetic properties of Mn-doped monolayer MoS${}_{2}$ using a combination of first-principles density functional theory (DFT) calculations and Monte Carlo simulations. Mn dopants that are substitutionally inserted at Mo sites are shown to couple ferromagnetically via a double-exchange mechanism. This interaction is relatively short ranged, making percolation a key factor in controlling long-range magnetic order. The DFT results are parameterized using an empirical model to facilitate Monte Carlo studies of concentration- and temperature-dependent ordering in these systems, through which we obtain Curie temperatures in excess of room temperature for Mn doping in the range of 10--15$%$. Our studies demonstrate the potential for engineering a new class of atomically thin dilute magnetic semiconductors based on Mn-doped MoS${}_{2}$ monolayers.