The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 were researched using density functional theory. Initially, the results show that the pure MoS2 does not have magnetism, and MoS2 doped with TM (TM=Fe, Co, and Ni) get an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 could be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS2 system was determined by considering the different configuration of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS2 system was caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.

中文翻译：

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3d过渡金属和 N 共掺杂单层 MoS _{2 的}磁性：第一性原理研究

使用密度泛函理论研究了多种过渡金属（TM=Fe、Co 和 Ni）和氮 (N) 共掺杂单层 MoS2 的电子结构和磁性能。最初，结果表明纯MoS2不具有磁性，掺杂TM(TM=Fe、Co和Ni)的MoS2具有明显的磁性。磁矩主要来自未配对的 Mo:4d 轨道和掺杂剂的 d 轨道，以及 S:3p 态。然而，掺杂体系表现出一定的半金属特性，因此我们选择 V 族中的 N 原子作为掺杂剂来调整其半金属特性。结果表明，(Fe, N) 共掺杂的 MoS2 可能是一种令人满意的材料，可用于自旋电子器件。以这个为基础，(2Fe-N) 共掺杂 MoS2 系统的最稳定几何形状是通过考虑两个 Fe 原子位置的不同配置来确定的。发现(2Fe-N)共掺杂MoS2体系的铁磁机制是由Fe-Mo-Fe耦合链的键自旋极化机制引起的。我们的结果验证了 (Fe, N) 共掺杂的单层 MoS2 具有成为稀磁性半导体所需的条件。