Moir\'{e} induced topology and flat bands in twisted bilayer WSe$_2$: A first-principles study

TL;DR

This study uses first-principles calculations to explore how moiré patterns and strong spin-orbit interactions induce flat bands and nontrivial topology in twisted bilayer WSe$_2$, revealing potential for experimental probing of topological states.

Contribution

It provides a detailed first-principles analysis of flat band formation and topology in twisted bilayer WSe$_2$, highlighting the effects of twist angle and atomic rearrangements.

Findings

Flat bands emerge near 0° and 60° twist angles.

Valence band edges exhibit nontrivial topology with Chern numbers ±1.

Band flattening at 60° results from atomic rearrangements.

Abstract

We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe$_2$. Flat bands, well separated in energy, emerge at the band edges for twist angles ($\theta$) near 0$^{\circ}$ and 60$^{\circ}$. For $\theta$ near 0$^{\circ}$, the interlayer hybridization together with a moir\'{e} potential determines the electronic structure. The bands near the valence band edge have nontrivial topology, with Chern numbers equal to +1 or $-$1. We propose that the nontrivial topology of the first band can be probed experimentally for twist angles less than a critical angle of 3.5$^{\circ}$. For $\theta$ near 60$^{\circ}$, the flattening of the bands arising from the K point of the unit cell Brillouin zone is a result of atomic rearrangements in the individual layers. Our findings on the flat bands and the localization of their wavefunctions for both ranges of $\theta$ match well with recent experimental observations.