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Physica Status Solidi - Rapid Research LettersVolume 14, Issue 12, December 2020, Article number 2000351

Electronic Band Topology of Monoclinic MoS2 Monolayer: Study Based on Elementary Band Representations for Layer Groups(Article)

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  • Faculty of Physics, University of Belgrade, Studentski trg 12, Belgrade, 11001, Serbia

Abstract

A monoclinic (Formula presented.) monolayer is demonstrated to be a topological semimetal (spinless), or zero-gap semiconductor (spinful, without spin–orbit coupling), or topologically trivial insulator (finite spin–orbit coupling). The latter contradicts a previous prediction that (Formula presented.) exhibits quantum-spin Hall (QSH) effect, and the reported value of (Formula presented.) -invariant, calculated from inversion-parity values at four Brillouin-zone high-symmetry points. Namely, as the electronic states of two of these points are double degenerate and transform according to irreducible representations carrying no parity, the band topology of (Formula presented.) is investigated using elementary band representations (EBRs) for layer groups (LGs). Novel subroutines, which output EBRs and Wilson loop operators for low-dimensional systems, are incorporated into POLSym code. Based on the calculated (Formula presented.) band structure decomposition onto EBRs of the relevant symmetry group and Wilson loop eigen-spectra, it is revealed that valence-band Wannier functions do not break the symmetry, and that Wannier centers are localized within a unit cell. Moreover, the QSH state is proved to be not realizable within (Formula presented.) -phase group-VI transition-metal dichalcogenides, because EBRs for the relevant symmetry groups are topologically trivial. However, it is predicted that among compounds that form other monoclinic structure, with symmorphic LG symmetry, there may exist topologically nontrivial phases, including the QSH state. © 2020 Wiley-VCH GmbH

Author keywords

electronic-band topologieselementary band representationslayer groupsquantum-spin Hall statestopological semimetalstransition-metal dichalcogenidesWilson loops

Indexed keywords

Engineering controlled terms:Electronic statesLayered semiconductorsMolybdenum compoundsMonolayersQuantum Hall effectQuantum theorySpin Hall effectTransition metals
Engineering uncontrolled termsHigh-symmetry pointsIrreducible representationsLow-dimensional systemsMonoclinic structuresQuantum spin hallsStructure decompositionTransition metal dichalcogenidesWannier functions
Engineering main heading:Topology

Funding details

Funding sponsor Funding number Acronym
Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja171035,ON171035,SANU‐F‐93MPNTR
  • 1

    This research was funded by Serbian Ministry of Science (ON171035 and SANU\u2010F\u201093).

  • ISSN: 18626254
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1002/pssr.202000351
  • Document Type: Article
  • Publisher: Wiley-VCH Verlag

  Milošević, I.; Faculty of Physics, University of Belgrade, Studentski trg 12, Belgrade, Serbia;
© Copyright 2020 Elsevier B.V., All rights reserved.

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