In this paper, a first-principles calculation method based on density functional theory is used to study the effect of substitutional doping of Au, Ag, and Cu at Mo site on the magnetic properties of the single-layer MoS₂ system. It is found that the Au, Ag, and Cu-doped systems can all exhibit ferromagnetic properties at room temperature. The calculation of defect formation energy and hybrid orbital theory confirms that the system can exist stably. After comparing the energy difference, it is concluded that the magnetic properties of the doped system are more stable in the spin-polarized state. The magnetic moment contributed by impurity atoms is limited. The Mo and S atoms near the impurity atoms are induced by the impurity atoms, and the magnetic moment of the system is mainly produced by this method. There is a ferromagnetic coupling between impurity atoms and surrounding Mo atoms.

中文翻译：

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IB族过渡金属掺杂MoS2磁性的第一性原理研究

本文采用基于密度泛函理论的第一性原理计算方法研究了Au、Ag、Cu在Mo位点的替代掺杂对单层MoS _{2磁性能的影响。}系统。发现金、银和铜掺杂的体系在室温下都可以表现出铁磁特性。缺陷形成能和混合轨道理论的计算证实了系统可以稳定存在。比较能量差异后得出，掺杂体系的磁性能在自旋极化状态下更加稳定。杂质原子贡献的磁矩是有限的。杂质原子附近的Mo和S原子是由杂质原子感生的，系统的磁矩主要是通过这种方法产生的。杂质原子和周围的钼原子之间存在铁磁耦合。