Jia Cuifang, Zhou Bo, Song Qi, Zhang Xiaodong, Jiang Zhenyi
Institute of Modern Physics, Shaanxi Key Laboratory for Theoretical Physics Frontiers, Northwest University Xi'an 710069 People's Republic of China
RSC Adv. 2018 May 23;8(34):18837-18850. doi: 10.1039/c8ra01644e. eCollection 2018 May 22.
In this work, density functional theory is adopted to study the electronic and magnetic properties of MoS monolayers combined with a single S vacancy defect and a group VIII (G8) atom dopant, in which the dopant is incorporated Mo substitution. The calculated results show that the magnetic properties of monolayer MoS can be tuned by changing the distribution of the G8 atom and S vacancy. The S vacancy tends to decrease the net magnetic moment of the doped system when these two defects are in their closest configuration. By adjusting the distance between the dopant and the S vacancy, the doped MoS monolayer may show a variable net magnetic moment. In particular, all of the Ni-doped MoS monolayers show zero magnetic moment with or without an S vacancy. The mean-field approximation is used to estimate the Curie temperature ( ). Our results show that Fe, Co, Ru, Rh, Os and Ir-doped MoS monolayers are potential candidates for ferromagnetism above room temperature. The density of states calculations provide further explanations as to the magnetic behavior of these doped systems. These results provide a new route for the potential application of atomically thin dilute magnetic semiconductors in spintronic devices by employing monolayer MoS.
在这项工作中，采用密度泛函理论研究了结合单个硫空位缺陷和一个VIII族（G8）原子掺杂剂的单层二硫化钼的电子和磁性性质，其中掺杂剂以钼替代的方式掺入。计算结果表明，单层二硫化钼的磁性可以通过改变G8原子和硫空位的分布来调节。当这两个缺陷处于最接近的构型时，硫空位倾向于降低掺杂体系的净磁矩。通过调整掺杂剂与硫空位之间的距离，掺杂的单层二硫化钼可能会表现出可变的净磁矩。特别地，所有镍掺杂的单层二硫化钼无论有无硫空位都表现出零磁矩。使用平均场近似来估计居里温度（ ）。我们的结果表明，铁、钴、钌、铑、锇和铱掺杂的单层二硫化钼是室温以上铁磁性的潜在候选材料。态密度计算为这些掺杂体系的磁性行为提供了进一步的解释。这些结果通过采用单层二硫化钼为原子级薄的稀磁半导体在自旋电子器件中的潜在应用提供了一条新途径。
