2D Theoretically Twistable Material Database

• Published in: arXiv.org 2024-11
• Main Authors: Jiang, Yi, Petralanda, Urko, Skorupskii, Grigorii, Xu, Qiaoling, Pi, Hanqi, Dumitru Călugăru, Hu, Haoyu, Xie, Jiaze, Rose Albu Mustaf, Höhn, Peter, Haase, Vicky, Vergniory, Maia G, Claassen, Martin, Elcoro, Luis, Regnault, Nicolas, Shan, Jie, Mak, Kin Fai, Efetov, Dmitri K, Morosan, Emilia, Kennes, Dante M, Rubio, Angel, Lede Xian, Felser, Claudia, Schoop, Leslie M, Bernevig, B Andrei
• Format: Article
• Language: English
• Subjects: Algorithms; Band theory; Banded structure; Bilayers; Continuum modeling; Crystal growth; Crystal lattices; Electron spin; Graphene; Heterostructures; Insulators; Materials selection; Multilayers; Superlattices; Topology; Transition metal compounds; Two dimensional analysis; Two dimensional materials
• ISSN: 2331-8422

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.