Modulating the magnetic properties of MoS₂ monolayers by group VIII doping and vacancy engineering

In this work, density functional theory is adopted to study the electronic and magnetic properties of MoS₂ monolayers combined with a single S vacancy defect and a group VIII (G8) atom dopant, in which the dopant is incorporated via Mo substitution. The calculated results show that the magnetic properties of monolayer MoS₂ can be tuned by changing the distribution of the G8 atom and S vacancy. The S vacancy tends to decrease the net magnetic moment of the doped system when these two defects are in their closest configuration. By adjusting the distance between the dopant and the S vacancy, the doped MoS₂ monolayer may show a variable net magnetic moment. In particular, all of the Ni-doped MoS₂ monolayers show zero magnetic moment with or without an S vacancy. The mean-field approximation is used to estimate the Curie temperature (T _C). Our results show that Fe, Co, Ru, Rh, Os and Ir-doped MoS₂ monolayers are potential candidates for ferromagnetism above room temperature. The density of states calculations provide further explanations as to the magnetic behavior of these doped systems. These results provide a new route for the potential application of atomically thin dilute magnetic semiconductors in spintronic devices by employing monolayer MoS₂.