Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems
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Prediction of two-dimensional diluted magnetic semiconductors Doped monolayer MoS2 systems.pdf
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ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Imaging and Characterization Core Lab
KAUST Supercomputing Laboratory (KSL)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Supercomputing, Computational Scientists
Date
2013-03-05Permanent link to this record
http://hdl.handle.net/10754/315790
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Using first-principles calculations, we propose a two-dimensional diluted magnetic semiconductor: monolayer MoS2 doped by transition metals. Doping of transition metal atoms from the IIIB to VIB groups results in nonmagnetic states, since the number of valence electrons is smaller or equal to that of Mo. Doping of atoms from the VIIB to IIB groups becomes energetically less and less favorable. Magnetism is observed for Mn, Fe, Co, Zn, Cd, and Hg doping, while for the other dopants from these groups it is suppressed by Jahn-Teller distortions. Analysis of the binding energies and magnetic properties indicates that (Mo,X)S2 (X=Mn, Fe, Co, and Zn) are promising systems to explore two-dimensional diluted magnetic semiconductors.Citation
Cheng Y, Zhu Z, Mi W, Guo Z, Schwingenschlögl U (2013) Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2 systems. Phys Rev B 87. doi:10.1103/PhysRevB.87.100401.Publisher
American Physical Society (APS)Journal
Physical Review BAdditional Links
http://link.aps.org/doi/10.1103/PhysRevB.87.100401ae974a485f413a2113503eed53cd6c53
10.1103/PhysRevB.87.100401