Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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 language | English |
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Pages (from-to) | 96-104 |
Number of pages | 9 |
Journal | Materials today |
Volume | 73 |
Publication status | Published - 1 Mar 2024 |
Peer-reviewed | Yes |
Keywords
ASJC Scopus subject areas
Keywords
- DFTB, ReaxFF, Dirac points, Domain reconstruction, Flat bands, Moiré patterns, MoS2 bilayer, Superlattice