Electronic and magnetic properties of Mn-doped monolayer WS2

• Mn dopants are shown to couple ferromagnetically.
• The formation energy is low under S-rich experimental conditions.
• A possible Mn clustering behavior may be formed.

We investigate the electronic and magnetic properties of Mn-doped monolayer WS2 for 6.25% and 8% Mn concentration using the first-principles methods based on the density functional theory. Mn dopants are shown to couple ferromagnetically via a double-exchange mechanism. Our studies predict Mn-doped WS2 monolayers to be candidates for thin dilute magnetic semiconductors. Moreover, the formation energy calculations also indicate that it is energy favorably and relatively easier to incorporate Mn atom into the WS2 monolayer under S-rich experimental conditions. For all possible Mn-doped configurations, a possible Mn clustering behavior may be formed in the Mn-doped WS2 monolayer systems.