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    Moiré Band Theory for M-Valley Twisted Transition Metal Dichalcogenides

    Chao Lei*,†, Perry T. Mahon*,‡, and A. H. MacDonald

    • *These authors contributed equally to this work.
    • †Contact author: leichao.ph@gmail.com
    • ‡Contact author: perry.mahon@austin.utexas.edu

    Phys. Rev. Lett. 135, 196402 – Published 5 November, 2025

    DOI: https://doi.org/10.1103/5zt2-scbg

    Abstract

    We propose twisted bilayers of certain group IV and IVB trigonal transition metal dichalcogenides (TMDs) MX2 (M=Zr, Hf, Sn and X=S, Se) as moiré materials. In monolayer form, these TMDs have conduction band minima near the three inequivalent Brillouin zone M points and negligible spin-orbit coupling, implying six flavors of low-energy conduction band states. The flavor sectors decouple at the single-particle level and in twisted bilayers are accurately described by emergent moiré-periodic Hamiltonians that we derive from small-unit-cell density functional theory calculations. Because the valley-projected Hamiltonians have large valley-dependent mass anisotropies and are time-reversal invariant, spontaneous valley polarization is signaled in transport by anisotropy instead of by the anomalous Hall and magnetic circular dichroism signals commonly observed in graphene and K-valley TMD-based moiré multilayers.

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