Journal
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
Volume 386, Issue -, Pages 155-160Publisher
ELSEVIER
DOI: 10.1016/j.jmmm.2015.03.062
Keywords
MoS2; Magnetism; Strain; First-principles
Funding
- National Natural Science Foundation of China [11174104, 11104248]
- International Collaborative Research Program of China [2011DFR01060]
- National Fund for Fostering Talents of Basic Science [J1103202]
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In consideration of importance of inducing and manipulating the magnetism in two-dimensional materials for their applications in low-dimensional spintronic devices, the influences of strain on the electronic structure and magnetic properties of two types of the observed antisite defects, where a Mo atom substituting a S-2 column (Mo-S2) and a S-2 column substituting a Mo atom (S-2Mo), doped monolayer MoS2 are investigated using first-principles calculations. It is shown that unstrained S-2mo and Mo-S2 doped monolayer MoS2 systems are nonmagnetic. Interestingly, 8% tensile strain leads to a strain-induced transition in the local geometry at S-2Mo and Mo-S2, respectively, and the atomic structure of S-2Mo and Mo-S2 doped monolayer MoS2 under 8% strain are stable. Correspondingly, not only some bonds between the substitutional atom and its nearest-neighbor atom are broken or weaken, but also some bonds around the defects are weaken, thus inducing the magnetism in S-2Mo and Mo-S2 doped monolayer Mo-S2 Furthermore the magnetic coupling between two Mo-S2 under 8% strain is long-range ferromagnetic, whereas the coupling between two S-2Mo under 8% strain is weak. (C) 2015 Elsevier B.V. All rights reserved.
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