Zhang Kai, Pan Yu, Wang Lu, Mei Wai-Ning, Wu Xiaojun
School of Chemistry and Materials Science, CAS Key Laboratory of Materials for Energy Conversion, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
J Phys Condens Matter. 2020 May 13;32(21):215302. doi: 10.1088/1361-648X/ab73a3.
Exploring two dimensional (2D) magnetic materials is important for both fundamental research and practical applications in nanoscale spintronics. Although dispersive doping of atoms in 2D nonmagnetic transition-metal dichalcogenides (TMD) has been broadly studied in recent years, the regular linear substitution inside 2D nonmagnetic TMD is rarely explored. Herein, based on first-principles calculations, we report a series of hybrid magnetic structures formed by linear atomic doping in MoS monolayer. We demonstrate that F and Fe atoms linear-doped MoS are ferromagnetic semi-metals while Mn and Co atoms linear-doped MoS are ferromagnetic semiconductors in their ground states. Except for F dopant, the magnetic ground states of Mn, Fe, or Co atom linear-doped MoS are independent of the width of linear defect. The thermal and lattice dynamical stabilities of linear-doped MoS monolayer are confirmed with the molecular dynamics simulations and phonon spectra. A ferromagnetic semi-metal or semiconductor to half-metallic ferromagnet transition in doped MoS monolayer is revealed with applying strain. Further, atomically thin magnetic zones with different shapes can also be achieved by arranging the dopants. The induced magnetic properties render linear-doped MoS a promising material for spintronics in the nanoscale.
探索二维（2D）磁性材料对于纳米级自旋电子学的基础研究和实际应用都很重要。尽管近年来在二维非磁性过渡金属二硫属化物（TMD）中原子的分散掺杂已得到广泛研究，但二维非磁性TMD内部的规则线性取代却很少被探索。在此，基于第一性原理计算，我们报道了一系列由MoS单层中的线性原子掺杂形成的混合磁性结构。我们证明，F和Fe原子线性掺杂的MoS是铁磁半金属，而Mn和Co原子线性掺杂的MoS在其基态是铁磁半导体。除了F掺杂剂外，Mn、Fe或Co原子线性掺杂的MoS的磁性基态与线性缺陷的宽度无关。通过分子动力学模拟和声子谱证实了线性掺杂MoS单层的热稳定性和晶格动力学稳定性。施加应变揭示了掺杂MoS单层中铁磁半金属或半导体到半金属铁磁体的转变。此外，通过排列掺杂剂还可以实现不同形状的原子级薄磁性区域。所诱导的磁性使线性掺杂的MoS成为纳米级自旋电子学中有前景的材料。
