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arXiv · 2512.15851

High-throughput discovery of moiré homobilayers guided by topology and energetics

Naoto Nakatsuji·Jennifer Cano·Valentin Crépel
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Abstract

Van der Waals heterostructures promise on-demand designer quantum phases through control of monolayer composition, stacking, twist angle, and external fields. Yet, experimental efforts have been narrowly focused, leaving much of this vast moiré landscape unexplored and potential promises unrealized. Here, we present a scalable workflow for high-throughput characterization of twisted homobilayers and apply it to $K$-valley semiconductors. Combining small-scale density functional theory with perturbation theory, we efficiently extract moiré band gaps, valley Chern numbers, magic angles, and the threshold for lattice relaxation. Beyond this rapid high-throughput characterization, we parameterize a continuum model for each material, which provides a starting point for more detailed study. Our survey delivers an actionable map for systematic exploration of correlated and topological phases in moiré homobilayers, and identifies promising new platforms: chromium-based transition metal dichalcogenides for high-temperature quantum anomalous Hall effects, transition metal nitride halides for intertwined superconducting and moiré physics, and atomically thin $\rm{III-V}$ semiconductors for room-temperature-scale moiré effects.

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Naoto Nakatsuji, Jennifer Cano, Valentin Crépel. 2025-12-17. High-throughput discovery of moiré homobilayers guided by topology and energetics. https://arxiv.org/abs/2512.15851

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