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.

利用混合功能方法系统地研究了具有Mn掺杂和天然S空位（V _S）的单层MoS _2的电子和磁性，从而预测和解释V _S对Mn掺杂单层磁性能的影响。MoS ₂。结果表明，掺入V_小号中Mn掺杂单层的MoS ₂引起的过剩电子在本地化V_小号部位和周围的Mn和Mo原子。这导致这些局部电子的极化产生额外的铁磁贡献，从而有效地增强了Mn掺杂单层MoS中的铁磁性₂。已经详细讨论了V _S和Mn取代簇对增强铁磁性的重要性，以及Mn- V _S簇在单层MoS _2中的稳定性。本工作有益于深入理解锰掺杂的单层MoS _2中的铁磁性以及促进单层MoS ₂在自旋电子学中的应用。