Ab initio modeling of few-layer dilute magnetic semiconductors

We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS
2
substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS
2
is weakly ferromagnetic, whereas in bulk MoS
2
it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS
2
compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%.