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Moiré induced topology and flat bands in twisted bilayer WSe2: A first-principles study

Sudipta Kundu, Mit H. Naik*, H. R. Krishnamurthy, and Manish Jain

  • Center for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India

  • *Present address: Department of Physics, University of California at Berkeley, California 94720, USA, and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

Phys. Rev. B 105, L081108 – Published 17 February, 2022

DOI: https://doi.org/10.1103/PhysRevB.105.L081108

Abstract

We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe2. Flat bands, well separated in energy, emerge at the band edges for twist angles θ near 0∘ and 60∘. For θ near 0∘, the interlayer hybridization together with a moiré 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∘. For θ near 60∘, 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 wave functions for both ranges of θ match well with recent experimental observations.

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