Abstract The electronic structure and magnetism properties of V-doped monolayer MoS2 under biaxial strains were researched through the first-principle calculations. The V-doped MoS2 is a p-type semimetal with ferromagnetism (FM) state at zero strain, of which V–MoS2 and V atom exhibit the magnetic moment of 0.81 and 0.30 μΒ, respectively. However, as the biaxial tensile strain is applied and increased gradually, the ground state changes from ferromagnetism (FM) to anti-ferromagnetism (AFM) and the magnetic moment simultaneously reduces. When the biaxial tensile strain is 3%, the ground state of the system turns into the AFM state. Moreover, under biaxial compressive strain, the system also changes from ferromagnetism (FM) to anti-ferromagnetism (AFM). The magnetism and stability of the FM state are weakened gradually due to the strengthened ionic characteristics of Mo–S bonds and the non-localization d orbitals of Mo and V atoms. The results provide a path to adjust the electronic states and magnetism characteristics of 2D transition metal dichalcogenides (TMDs), paving the way for application in spintronic devices.

中文翻译：

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通过应变工程调制 V 掺杂单层 MoS2 的电子结构和磁性性能

摘要 通过第一性原理计算研究了双轴应变下V掺杂单层MoS2的电子结构和磁性。V掺杂的MoS2是一种在零应变下具有铁磁性（FM）态的p型半金属，其中V-MoS2和V原子的磁矩分别为0.81和0.30 μΒ。然而，随着双轴拉伸应变的施加和逐渐增加，基态从铁磁性（FM）变为反铁磁性（AFM），同时磁矩减小。当双轴拉伸应变为 3% 时，系统的基态转变为 AFM 状态。此外，在双轴压缩应变下，系统也从铁磁性（FM）转变为反铁磁性（AFM）。由于Mo-S键的离子特性增强以及Mo和V原子的非定域d轨道，FM态的磁性和稳定性逐渐减弱。该结果为调整二维过渡金属二硫属化物（TMD）的电子态和磁性特性提供了一条途径，为在自旋电子器件中的应用铺平了道路。