Evolution of flat bands in MoSe${}_2$/WSe${}_2$ moiré lattices: A study combining machine learning and band unfolding methods

Abstract

Moiré lattices have served as the ideal quantum simulation platform for exploring novel physics due to the flat electronic bands resulting from the long wavelength moiré potentials. However, the large sizes of this type of system challenge the first-principles methods for full calculations of their electronic structures, thus bringing difficulties in understanding the nature and evolution of the flat bands. In this study, we investigate the electronic structures of moiré patterns of MoSe${}_2$/WSe${}_2$ by combining ab initio and machine learning methods. We find that a flat band with a bandwidth of about 5 meV emerges below the valence band edge at the K point for the H-stacking at a twist angle of 3.89${}^{\circ }$ without spin-orbit coupling effect. Then, it shifts dramatically as the twist angle decreases and becomes about 20 meV higher than the valence band maximum for the twist angle of 3.15${}^{\circ }$. Multiple ultra-flat bands emerge as the twist angle is reduced to 1.7${}^{\circ }$. The spin-orbit coupling leads to a giant spin splitting comparable to that observed in the untwisted system (about 0.45 eV) and is nearly independent of twisting and stacking. As a result, the K-valley flat band remains the valence band maximum with the inclusion of spin-orbit coupling. Band unfolding reveals that the ultra-flat bands formed by the $\Gamma$ and K valleys show distinct behaviors. The $\Gamma$-valley flat bands are sensitive to the interlayer coupling, thus experiencing dramatic changes as the twist angle decreases. In contrast, the K-valley flat band, which shows a weak dependence on the interlayer coupling, is mainly modulated by structural reconstruction. Therefore, a relatively small angle (2.13${}^{\circ }$) is required to generate the K-valley flat band, which experiences a transition from the honeycomb to the triangular lattice as the twist angle decreases.

14 pages, 13 figures

References in corpus (20)

• Observation of Moiré Excitons in WSe2/WS2 Heterostructure Superlattices
• Resonantly hybridised excitons in moiré superlattices in van der Waals heterostructures
• DeePMD-kit v2: A software package for Deep Potential models
• Moiré heterostructures as a condensed matter quantum simulator
• Electric field tunable unconventional superconductivity in alternating twist magic-angle trilayer graphene
• Fractional Chern Insulator in Twisted Bilayer MoTe${}_2$
• Programming Correlated Magnetic States via Gate Controlled Moiré Geometry
• Tunable bilayer Hubbard model physics in twisted WSe2
• General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
• Rotational and Dilational Reconstruction in Transition Metal Dichalcogenide Moiré Bilayers
• Flatbands and Mechanical Deformation Effects in the Moiré Superlattice of MoS${}_2$-WSe${}_2$ Heterobilayers
• Multifaceted moiré superlattice physics in twisted WSe${}_2$ bilayers
• Piezoelectric networks and ferroelectric moiré superlattice domains in twistronic WS${}_2$/MoS${}_2$ and WSe${}_2$/MoSe${}_2$ bilayers
• Moire Potential, Lattice Relaxation and Layer Polarization in Marginally Twisted MoS2 Bilayers
• Electronic localization in twisted bilayer MoS${}_2$ with small rotation angle
• Observation of flat $\Gamma$ moiré bands in twisted bilayer WSe${}_2$
• Lattice distortions, moiré phonons, and relaxed electronic band structures in magic-angle twisted bilayer graphene
• Direct STM Measurements of R- and H-type Twisted MoSe2/WSe2 Heterostructures
• Exotic dielectric behaviors induced by pseudo-spin texture in magnetic twisted bilayer
• Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS${}_2$

Cited by in corpus (4)

• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Review of the tight-binding method applicable to the properties of moiré superlattices
• Origin of Moiré Potentials in WS${}_2$/WSe${}_2$ Heterobilayers: Contributions from Lattice Reconstruction and Interlayer Charge Transfer
• The fate of disorder in twisted bilayer graphene near the magic angle