Two-dimensional topological quantum chemistry and catalog of topological materials

Two-dimensional (2D) topological materials host symmetry-protected, disorder-robust edge states central to quantum technologies. Yet they remain scarce compared with their 3D counterparts. We adapted the topological quantum chemistry formalism to layer groups and studied the band topology of 8872 entries from the computational materials databases C2DB and MC2D. We found 4073 topological or obstructed entries, including 905 topological insulators and 1003 obstructed atomic insulators, greatly expanding the library of such materials in two dimensions. Detailed electronic and topological properties of all materials have been compiled into a Topological 2D Materials Database (2D-TQCDB), and the edge states of selected new materials have been studied in detail. Our methodology has been implemented in publicly available programs, designed to study the topology of any nonmagnetic monolayer or multilayer material.

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Publication Details

Journal
Science
Published
2026-09-24
DOI
https://doi.org/10.1126/science.adu2107
Citations
3
Primary Topic
History and advancements in chemistry
Type
article
Field-Weighted Citation Impact
3.68
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Two-dimensional topological quantum chemistry and catalog of topological materials

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3 citations
Science
History and advancements in chemistry
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article

Two-dimensional topological quantum chemistry and catalog of topological materials

Maia G. Vergniory, Nicolas Regnault, Hanqi Pi, Bogdan Andrei Bernevig, Urko Petralanda, Luis Elcoro, Yi Jiang
article en
3 citations

Abstract

Two-dimensional (2D) topological materials host symmetry-protected, disorder-robust edge states central to quantum technologies. Yet they remain scarce compared with their 3D counterparts. We adapted the topological quantum chemistry formalism to layer groups and studied the band topology of 8872 entries from the computational materials databases C2DB and MC2D. We found 4073 topological or obstructed entries, including 905 topological insulators and 1003 obstructed atomic insulators, greatly expanding the library of such materials in two dimensions. Detailed electronic and topological properties of all materials have been compiled into a Topological 2D Materials Database (2D-TQCDB), and the edge states of selected new materials have been studied in detail. Our methodology has been implemented in publicly available programs, designed to study the topology of any nonmagnetic monolayer or multilayer material.

ScienceVol. 393(6818)
Ikerbasque (ES), Centre National de la Recherche Scientifique (FR), Université de Sherbrooke (CA), University of the Basque Country (ES), Princeton University (US), Université Paris Cité (FR), Université Paris Sciences et Lettres (FR), École Normale Supérieure - PSL (FR), Sorbonne Université (FR), Sorbonne Paris Cité (FR), Regroupement Québécois sur les Matériaux de Pointe (CA), Laboratoire de Physique de l'Ecole Normale Supérieure (FR), Flatiron Health (United States) (US), Donostia International Physics Center (ES)
Openalex Percentile: Top 13%
History and advancements in chemistry
3.68
DOIOpen Access PDFOpenAlex
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