S vacancy enhanced ferromagnetism in Mn-doped monolayer MoS₂: A hybrid functional study

Electronic and magnetic properties of monolayer MoS₂ with a Mn dopant and a native S vacancy (V_S) has been systematically investigated using hybrid functional method, so as to predict and interpret the influence of V_S on the magnetic properties of Mn-doped monolayer MoS₂. Results show that the incorporation of V_S in Mn-doped monolayer MoS₂ causes excess electrons to localize at the V_S site and the surrounding Mn and Mo atoms. This leads to the additional ferromagnetic contribution from the polarization of these localized electrons, effectively enhancing the ferromagnetism in Mn-doped monolayer MoS₂. The importance of the clustering of V_S and Mn substitution on the enhancement of ferromagnetism, and the stability of the Mn-V_S cluster in monolayer MoS₂ as well, have been discussed in detail. The present work is beneficial for deeply understanding the ferromagnetism in Mn-doped monolayer MoS₂ and for promoting the applications of monolayer MoS₂ in spintronics.