The electronic structure and magnetic properties of manganese- (Mn-) doped bilayer (BL) molybdenum disulfide (MoS2) are studied using the density function theory (DFT) plus on-site Hubbard potential correction (U). The results show that the substitution of Mn at the Mo sites of BL MoS2 is energetically favorable under sulfur- (S-) rich regime than Mo. The magnetic interaction between the two manganese (Mn) atoms in BL MoS2 is always ferromagnetic (FM) irrespective of the spatial distance between them, but the strength of ferromagnetic interaction decays with atomic distance. It is also found that two dopants in different layers of BL MoS2 communicate ferromagnetically. In addition to this, the detail investigation of BL MoS2 and its counterpart of monolayer indicates that interlayer interaction in BL MoS2 affects the magnetic interaction in Mn-doped BL MoS2. The calculated Curie temperature is 324, 418, and 381 K for impurity concentration of , , and , respectively, which is greater than room temperature, and the good dilute limit of dopant concentration is 0–6.25%. Based on the finding, it is proposed that Mn-doped BL MoS2 are promising candidates for two-dimensional (2D) dilute magnetic semiconductor (DMS) for high-temperature spintronics applications.

中文翻译：

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双层 MoS2 掺杂 Mn 中二维稀磁性半导体的电子结构和室温

使用密度函数理论 (DFT) 和现场哈伯德电位校正 (U) 研究了锰- (Mn-) 掺杂双层 (BL) 二硫化钼 (MoS2) 的电子结构和磁性能。结果表明，在富硫（S-）的情况下，在 BL MoS2 的 Mo 位点的 Mn 取代比 Mo 在能量上更有利。BL MoS2 中两个锰（Mn）原子之间的磁相互作用始终是铁磁性的（FM）与它们之间的空间距离无关，但铁磁相互作用的强度随原子距离衰减。还发现 BL MoS2 不同层中的两种掺杂剂以铁磁性方式通信。除此之外，BL MoS2 及其对应物单层的详细研究表明，BL MoS2 中的层间相互作用会影响 Mn 掺杂的 BL MoS2 中的磁相互作用。计算的居里温度分别为 、 和 的杂质浓度为 324、418 和 381 K，大于室温，掺杂浓度的良好稀释极限为 0-6.25%。基于这一发现，有人提出 Mn 掺杂的 BL MoS2 是用于高温自旋电子学应用的二维 (2D) 稀磁半导体 (DMS) 的有希望的候选者。