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Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS2
Qinglong Fang1, Xumei Zhao, Yuhong Huang
1State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China. mafei@mail.xjtu.edu.cn.
Manganese doping enhances magnetic properties in two-dimensional molybdenum disulfide (MoS2) for spintronic applications. First-principles calculations reveal favorable doping sites and magnetic coupling mechanisms in monolayer and bilayer MoS2.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising for electronics and spintronics.
- Doping TMDs with transition metals can tune their magnetic characteristics.
Purpose of the Study:
- Investigate the structural stability, electronic states, and magnetic properties of Mn-doped monolayer/bilayer MoS2.
- Understand the mechanisms behind magnetic coupling in these materials.
Main Methods:
- First-principles calculations were employed.
- Systematic study of Mn-doped MoS2 (monolayer and bilayer).
Main Results:
- Substitutional Mn at Mo sites is energetically favorable in S-rich conditions.
- Ferromagnetic (FM) interaction occurs between two Mn dopants in monolayer MoS2 via double-exchange mediated by S.
- Magnetic coupling in bilayer MoS2 involves competition between double-exchange, direct-exchange, and super-exchange interactions.
Conclusions:
- Mn-doped MoS2 exhibits tunable magnetic properties.
- Geometrical dependence of magnetic-exchange coupling is significant.
- Mn-doped MoS2 shows substantial potential for spintronic devices.
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