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Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Nicolas Mounet1*, Marco Gibertini1, Philippe Schwaller1, Davide Campi1, Andrius Merkys1,2, Antimo Marrazzo1, Thibault Sohier1, Ivano E. Castelli1, Andrea Cepellotti1, Giovanni Pizzi1, Nicola Marzari1*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Vilnius University Institute of Biotechnology, Sauletekio al. 7, LT-10257 Vilnius, Lithuania

* Corresponding authors emails: nicolas.mounet@epfl.ch, nicola.marzari@epfl.ch
DOI10.24435/materialscloud:az-b2 [version v4]

Publication date: Dec 02, 2020

How to cite this record

Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi, Nicola Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Materials Cloud Archive 2020.158 (2020), doi: 10.24435/materialscloud:az-b2.


Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have been successfully synthesized or exfoliated. Here, we search for novel 2D materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds we explore vibrational, electronic, magnetic, and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. This archive entry contains the database of 2D materials (structural parameters, band structures, binding energies, phonons for the subset of the 258 easily exfoliable materials with less than 6 atoms, structures and binding energies for the remaining 1567 materials) together with the provenance of all data and calculations as stored by AiiDA.


File name Size Description
114.0 MiB The repository contains 258 two-dimensional crystal structures, exfoliated from three-dimensional experimental crystal structures. Together with each structure, a set of materials properties and the 3D parents are also given. In addition, the repository contains 1567 unrelaxed 2D structures (coming from the bare exfoliation of 3D compounds), classified as easily or potentially exfoliable.
934.1 MiB Full database and its provenance, in the form of an AiiDA export file (migrated from AiiDA v0.10.0rc3 to AiiDA v1.4.1). Older versions of the export file can be found in earlier versions of this entry. Note that the ICSD initial structures are protected by copyright and were therefore not included.
14.7 KiB Information on the licensing of the pseudopotential files distributed with this entry.
1.5 KiB Description of the files distributed with this entry.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International. Note: A number of pseudopotentials included in the files are redistributed under a different license (see LICENSE.txt file).
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


2D two-dimensional monolayer database high-throughput DFT vibrational properties phonons electronic properties electronic bands magnetic properties MARVEL