LAUSR

Abstract Electronic and magnetic properties of monolayer MoS2 with a Mn dopant and a native S vacancy (VS) has been systematically investigated using hybrid functional method, so as to predict and interpret the influence of VS on the magnetic properties of Mn-doped monolayer MoS2. Results show that the incorporation of VS in Mn-doped monolayer MoS2 causes excess electrons to localize at the VS 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 VS and Mn substitution on the enhancement of ferromagnetism, and the stability of the Mn-VS 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.