Influence of different exchange-correlation potentials on twisted structures of bilayer XS2 (X= Mo, Cr)
arXiv:2003.09872 · doi:10.1016/j.commatsci.2020.110205
Abstract
In this work, we employ the LDA, GGA and GGA with four vdW corrections to study crystal and electronic structures of bilayer transition metal dichalcogenides (TMDs) with different twist angles. We find the GGA interlayer distance of bilayer MoS2 has good agreement with experimental value while vdW correction method still needs to be further improved. Our results indicate the GGA interlayer distances of bilayer XS2 (X= Mo, Cr) with twist angles are smaller than that of normal bilayer, which is the opposite in the LDA case. The GGA results show that reduced bandgap is due to the reduction of interlayer distance and, flat valley and conductivity bands appear owing to twist angle. Our study not only supports valuable information for application possibility of twisted two-dimensional (2D) materials but also stimulates more related research.
References in corpus (23)
- Electric Field Effect in Atomically Thin Carbon Films
- Moire bands in twisted double-layer graphene
- Bandgap Engineering of Strained Monolayer and Bilayer MoS2
- Epitaxial Growth of Two-Dimensional Stanene
- Graphene bilayer with a twist: electronic structure
- Observation of Moiré Excitons in WSe2/WS2 Heterostructure Superlattices
- Origin of Magic Angles in Twisted Bilayer Graphene
- Topological insulators in twisted transition metal dichalcogenide homobilayers
- Localization of Dirac electrons by Moire patterns in graphene bilayers
- Electrical Tuning of Valley Magnetic Moment via Symmetry Control
- All "Magic Angles" Are "Stable" Topological
- Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
- Designing Flat Band by Strain
- Phonon Softening and Direct to Indirect Bandgap Crossover in Strained Single Layer MoSe2
- Two-dimensional higher-order topology in monolayer graphdiyne
- Interlayer hybridization and moiré superlattice minibands for electrons and excitons in heterobilayers of transition-metal dichalcogenides
- Unconventional superconductivity in bilayer transition metal dichalcogenides
- Monolayer group-III monochalcogenides by oxygen functionalization: a promising class of two-dimensional topological insulators
- Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
- Giant Spin-valley Polarization and Multiple Hall Effect in Functionalized Bi Monolayers
- Electronic localization in twisted bilayer MoS with small rotation angle
- Gated Tuned Superconductivity and Phonon Softening in Mono- and Bilayer MoS
- Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study