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Functionalization of monolayer MoS2 by substitutional doping: A first-principles study.
- Source :
-
Physics Letters A . Aug2013, Vol. 377 Issue 19/20, p1362-1367. 6p. - Publication Year :
- 2013
-
Abstract
- Abstract: 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 , V, Cr, Mn, Fe and Co-doped ones attain 1.0, 4.0, 3.0, 3.0 and 1.0 , respectively. Additionally, MoS2 undergoes transition from semiconductor to half-metal in the presence of H, B or Cr doping. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 03759601
- Volume :
- 377
- Issue :
- 19/20
- Database :
- Academic Search Index
- Journal :
- Physics Letters A
- Publication Type :
- Academic Journal
- Accession number :
- 89070115
- Full Text :
- https://doi.org/10.1016/j.physleta.2013.03.034