Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Volume 114, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.physe.2019.113609
Keywords
First-principles calculations; Monolayer molybdenum disulfide; Doping; Magnetic properties
Funding
- National Natural Science Foundation of China [11874316, 11704319, A040204, 11474244]
- National Basic Research Program of China [2015CB921103]
- Natural Science Foundation of Hunan Province, China [2016JJ3118]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT13093]
- National Natural Science Foundation of China for Youths [11347206, 11404275, 11404274]
- Scientific Research Found of Hunan Provincial Education department [14C1095, 17K086]
- Science and Technology Project of Hunan Province [2019JJ30021]
- Project of Education Commission of Hunan Province [18B084]
- Furong Scholar Program of Hunan Provincial Government (RAR)
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Based on first-principles calculations, the strain effects on electronic and magnetic properties of monolayer MoS2 doped with atoms in IIIA (B, Al, and Ga), IVA(C, Si, Ge) and VA(N, P, and As) groups have been studied systematically. Without strain, B, C, Si, Ge and As doped MoS2 are nonmagnetic, while doping of Al, Ga, N and P can induce magnetic moments and the Ga and Al doped MoS2 are half-metallic with 100% spin polarization at the Fermi level. Moreover, under in-plane strain the magnetic properties of Al, Ga, Si, Ge, N, P and As doped MoS2 can be modulated effectively, and their magnetic moments can be switched on and off in the range of strain from -12% to 10%.
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