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2D Theoretically Twistable Material Database

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/persons/resource/persons245033

Kennes,  D. M.
Institut für Theorie der Statistischen Physik, RWTH Aachen University and JARA-Fundamentals of Future Information Technology;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics, Flatiron Institute;
Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco UPV/EHU;

/persons/resource/persons221904

Xian,  L. D.
Tsientang Institute for Advanced Study;
Songshan-Lake Materials Laboratory, Dongguan;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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2411.09741.pdf
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Citation

Jiang, Y., Petralanda, U., Skorupskii, G., Xu, Q., Pi, H., Călugăru, D., et al. (2024). 2D Theoretically Twistable Material Database.


Cite as: https://hdl.handle.net/21.11116/0000-0010-33F3-2
Abstract
The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted bilayer graphene (TBG) and twisted transition metal dichalcogenides (TMDs) have been extensively studied, the broader potential of a seemingly infinite set of other twistable 2D materials remains largely unexplored. In this paper, we define "theoretically twistable materials" as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. This excludes, for example, materials with a "spaghetti" of bands or those with numerous crossing points at the Fermi level, for which theoretical moiré modeling is unfeasible. We present a high-throughput algorithm that systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database. By analyzing key electronic properties, we identify thousands of new candidate materials that could host rich topological and strongly correlated phenomena when twisted. We propose representative twistable materials for realizing different types of moiré systems, including materials with different Bravais lattices, valleys, and strength of spin-orbital coupling. We provide examples of crystal growth for several of these materials and showcase twisted bilayer band structures along with simplified twisted continuum models. Our results significantly broaden the scope of moiré heterostructures and provide a valuable resource for future experimental and theoretical studies on novel moiré systems.