Journal
PHYSICS LETTERS A
Volume 377, Issue 19-20, Pages 1362-1367Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2013.03.034
Keywords
Substitutional doping; Magnetic moment; Half-metal; First-principles calculations
Categories
Funding
- National Science Fund for Distinguished Young Scholar [60925016]
- National Natural Science Foundation of China (NSFC) [11104347, 11104349]
- Advanced Research Foundation of National University of Defense Technology [JC-02-19]
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Electron-beam mediated substitutional doping of monolayer MoS2 was recently demonstrated, opening a new way to modify its properties. Using first-principles calculations, the structural, electronic and magnetic properties of monolayer MoS2 doped with nonmetal and transition-metal atoms are investigated. All dopants are strongly bound to the structures, inducing interesting magnetic behaviors. While all H, B, N and F-doped monolayers have magnetic moment of 1.0 mu(B), V, Cr, Mn, Fe and Co-doped ones attain 1.0, 4.0, 3.0, 3.0 and 1.0 mu(B), respectively. Additionally, MoS2 undergoes transition from semiconductor to half-metal in the presence of H, B or Cr doping. (C) 2013 Elsevier B.V. All rights reserved.
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