Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Florian M. Arnold - , Chair of Theoretical Chemistry, TUD Dresden University of Technology (Author)
  • Alireza Ghasemifard - , Chair of Theoretical Chemistry, TUD Dresden University of Technology (Author)
  • Agnieszka Kuc - , Helmholtz-Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS) (Author)
  • Thomas Heine - , Chair of Theoretical Chemistry, TUD Dresden University of Technology, Helmholtz-Zentrum Dresden-Rossendorf, Center for Advanced Systems Understanding (CASUS), Yonsei University (Author)

Abstract

Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS2) for small twist angles towards the RhM (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable RhM (0°) and lowest-energy Hhh (60°) configurations. When approaching RhM stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite-spin-occupied K and K’ valleys. Small twist angles towards the Hhh configuration (60°) generate Hhh and HhX stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moiré cell, which opens a gap between the two top-valence bands, which become flat already for relatively small moiré cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS2.

Details

Original languageEnglish
Pages (from-to)96-104
Number of pages9
JournalMaterials today
Volume73
Publication statusPublished - 1 Mar 2024
Peer-reviewedYes

Keywords

Keywords

  • DFTB, ReaxFF, Dirac points, Domain reconstruction, Flat bands, Moiré patterns, MoS2 bilayer, Superlattice