Twistronics of Janus transition metal dichalcogenide bilayers

Abstract

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moiré pattern introduced by the relative twist between layers creates effective potentials of long-wavelength, leading to electron localization. However, in contrast to the abundance of 2D materials, few twisted heterostructures have been studied until now. Here we develop a first-principle continuum theory to study the electronic bands introduced by moire patterns of twisted Janus transition metal dichalcogenides (TMD) homo- and hetero-bilayers. The model includes lattice relaxation, stacking-dependent effective mass, and Rashba spin-orbit coupling. We then perform a high-throughput generation and characterization of DFT-extracted continuum models for more than a hundred possible combinations of materials and stackings. Our model predicts that the moiré physics and emergent symmetries depend on chemical composition, vertical layer orientation, and twist angle, so that the minibands wavefunctions can form triangular, honeycomb, and Kagome networks. Rashba spin-orbit effects, peculiar of these systems, can dominate the moiré bandwidth at small angles. Our work enables the detailed investigation of Janus twisted heterostructures, allowing the discovery and control of novel electronic phenomena.

References in corpus (21)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• High temperature fractional quantum Hall states
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Tunable Phase Boundaries and Ultra-Strong Coupling Superconductivity in Mirror Symmetric Magic-Angle Trilayer Graphene
• van der Waals forces in density functional theory: The vdW-DF method
• Topological Phases of Noncentrosymmetric Superconductors: Edge States, Majorana Fermions, and the Non-Abelian Statistics
• Moiré heterostructures as a condensed matter quantum simulator
• Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle
• Unconventional Fermi surface instabilities in the Kagome Hubbard Model
• Superconductivity in rhombohedral trilayer graphene
• Double crystallographic groups and their representations on the Bilbao Crystallographic Server
• Interaction-driven topological insulators on the kagome and the decorated honeycomb lattices
• The 2021 Quantum Materials Roadmap
• Tunable bilayer Hubbard model physics in twisted WSe2
• Orbital ordering and frustration of $p$-band Mott-insulators
• Machine learning for materials discovery: two-dimensional topological insulators
• TSTG II: Projected Hartree-Fock Study of Twisted Symmetric Trilayer Graphene
• Local Kekulé distortion turns twisted bilayer graphene into topological Mott insulators and superconductors
• The optical response of artificially twisted MoS${}_2$ bilayers

Cited by in corpus (10)

• Metal-insulator transition in transition metal dichalcogenide heterobilayer: accurate treatment of interaction
• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
• One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene
• Phase Stability and Superconductivity in Hydrogenated and Lithiated Janus GaXS2 (X = Ga, In) Monolayers
• Stacking-dependent electronic structure of ultrathin perovskite bilayers
• Ferromagnetic semimetal and charge-density wave phases of interacting electrons in a honeycomb moiré potential
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene
• Re-entrant topological order in strongly correlated nanowire due to Rashba spin-orbit coupling
• Moiré Topology in Twisted Structures with Noncollinear Spin-Orbit Coupling
• Moire-Engineered Excitonic Landscape and Phonon-Mediated Recombination in Twisted WSe2 Bilayers