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Journal of Physical Chemistry CVolume 124, Issue 20, 21 May 2020, Pages 11141-11149

Spin-Orbit Effects in MoS2Nanotubes(Article)

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  • NanoLab, Faculty of Physics, University of Belgrade, Belgrade, 11158, Serbia

Abstract

Effects of intrinsic spin-orbit coupling in MoS2 nanotubes are studied for the first time. To this end, the double group formalism is applied, yielding model-independent information on band/spin splitting and possible spin orientation. Next, full symmetry-based density functional tight-binding calculations are performed in order to gain detailed insight into the curvature impact on the magnitude of the allowed spin-orbit effects. Large splitting in the vicinity of point occurs regardless of tube chirality. On the other hand, at the position of the direct gap in armchair tubes, band splitting of the valence bands is smaller than the splitting reported in the monolayer. Thus, in contrast to the carbon analogues, in MoS2 nanotubes, the curvature may decrease or increase the splitting. To enlighten these effects, detailed orbital contribution of atomic orbitals is studied. Copyright © 2020 American Chemical Society.

Indexed keywords

Engineering controlled terms:Layered semiconductorsMolybdenum compoundsNanotubesQuantum chemistrySpin orbit coupling
Engineering uncontrolled termsBand splittingCarbon analoguesDensity functional tight bindingsIntrinsic spin-orbit couplingsModel independentOrbital contributionSpin orientationsSpin-orbit effects
Engineering main heading:Sulfur compounds

Funding details

Funding sponsor Funding number Acronym
ON171035,171035
  • 1

    This work is supported by the Serbian Ministry of Science (Project ON171035).

  • ISSN: 19327447
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1021/acs.jpcc.0c00929
  • Document Type: Article
  • Publisher: American Chemical Society

  Vuković, T.; NanoLab, Faculty of Physics, University of Belgrade, Belgrade, Serbia;
© Copyright 2020 Elsevier B.V., All rights reserved.

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