Abstract
We investigate the electronic and magnetic properties of Mn-doped monolayer MoS 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 monolayers.
- Received 21 March 2013
DOI:https://doi.org/10.1103/PhysRevB.87.195201
©2013 American Physical Society