Development of spontaneous magnetism and half-metallicity in monolayer MoS2

• Published in: Journal of magnetism and magnetic materials Vol. 443; pp. 343 - 351
• Main Authors: Rahman, Altaf Ur, Rahman, Gul, García-Suárez, Víctor M.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.2017; Elsevier BV
• Subjects: Charge transfer; Density functional theory; Doping; Electron spin; Electronegativity; Electronic devices; Electrons; Ferromagnetism; Light elements; Magnetic moments; Magnetism; Mean field theory; Metallicity; Molybdenum disulfide; Monolayers; Nanostructured materials; Spin-orbit interactions; Strain
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2017.07.042

•Spontaneous magnetism.•Half-Metallic Ferromagnetism.•Strain-driven magnetism. Half-metallic behavior and ferromagnetism are predicted in strained MoS2 with different light elements adsorbed using density functional theory. We find that strain increases the density of states at the Fermi energy for Y doping (Y=H, Li, and F) at the S sites and strain-driven magnetism develops in agreement with the Stoner mean field model. Strain-driven magnetism requires less strain (∼3%) for H doping as compared with F and Li doping. No saturation of the spin-magnetic moment is observed in Li-doped MoS2 due to less charge transfer from the Mo d electrons and the added atoms do not significantly increase the Spin–orbit coupling. Half-metallic ferromagnetism is predicted in H and F-doped MoS2. Fixed magnetic moments calculations are also performed, and the DFT computed data is fitted with the Landau mean field theory to investigate the emergence of spontaneous magnetism in Y-doped MoS2. We predict spontaneous magnetism in systems with large (small) mag netic moments for H/F (Li) atoms. The large (small) magnetic moments are atttributed to the electronegativity difference between S and Y atoms. These results suggest that H and F adsorbed monolayer MoS2 is a good candidate for spin-based electronic devices.