Strain-dependent electronic and magnetic properties of MoS 2 monolayer, bilayer, nanoribbons and nanotubes

Peng Lu, Xiaojun Wu, Wanlin Guo, Xiao Cheng Zeng

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Abstract

We investigate the strain-dependent electronic and magnetic properties of two-dimensional (2D) monolayer and bilayer MoS 2, as well as 1D MoS 2 nanoribbons and nanotubes using first-principles calculations. For 2D monolayer MoS 2 subjected to isotropic or uniaxial tensile strain, the direct band gap of MoS 2 changes to an indirect gap that decreases monotonically with increasing strain; while under the compressive strain, the original direct band gap is enlarged first, followed by gap reduction when the strain is beyond -2%. The effect of isotropic strain is even stronger than that of uniaxial strain. For bilayer MoS 2 subjected to isotropic tensile strain, its indirect gap reduces monotonically to zero at strain about 6%; while under the isotropic compressive strain, its indirect gap increases first and then reduces and turns into direct gap when the strain is beyond -4%. For strained 1D metallic zigzag MoS 2 nanoribbons, the net magnetic moment increases slightly with axial strain from about -5% to 5%, but drops to zero when the compressive strain is beyond -5% or increases with a power law beyond 5%. For 1D armchair MoS 2 nanotubes, tensile or compressive axial strain reduces or enlarges the band gap linearly, and the gap can be fully closed for nanotubes with relatively small diameter or under large tensile strain. For zigzag MoS 2 nanotubes, the strain effect becomes nonlinear and the tensile strain can reduce the band gap, whereas compressive strain can initially enlarge the band gap and then decrease it. The strain induced change in projected orbitals energy of Mo and the coupling between the Mo atom d orbital and the S atom p orbital are analyzed to explain the strong strain effect on the band gap and magnetic properties.

Original languageEnglish (US)
Pages (from-to)13035-13040
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number37
DOIs
StatePublished - Oct 5 2012

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Carbon Nanotubes
Electronic properties
Nanotubes
Monolayers
nanotubes
Magnetic properties
magnetic properties
electronics
Energy gap
axial strain
Tensile strain
orbitals
Atoms
atoms
magnetic moments
Magnetic moments

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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Strain-dependent electronic and magnetic properties of MoS 2 monolayer, bilayer, nanoribbons and nanotubes. / Lu, Peng; Wu, Xiaojun; Guo, Wanlin; Zeng, Xiao Cheng.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 37, 05.10.2012, p. 13035-13040.

Research output: Contribution to journalArticle

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