Davide Campi^1,2*, Nicolas Mounet¹, Marco Gibertini^1,3, Giovanni Pizzi¹, Nicola Marzari^1*

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 Dipartimento di Scienza dei Materiali, University of Milano-Bicocca, Via R.Cozzi 55, Milano, Italy

3 Dipartimento di Scienze Fisiche, Informatiche e Matematiche, University of Modena and Reggio Emilia, I-41125 Modena, Italy

* Corresponding authors emails: davide.campi@unimib.it, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:36-nd [version v1]

Publication date: Jun 24, 2022

How to cite this record

Davide Campi, Nicolas Mounet, Marco Gibertini, Giovanni Pizzi, Nicola Marzari, The Materials Cloud 2D database (MC2D), Materials Cloud Archive 2022.84 (2022), doi: 10.24435/materialscloud:36-nd.

Description

Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.

Materials Cloud sections using this data

Files

File name	Size	Description
MC2D_export_20220622.aiida MD5md5:4f2c5455ae6250c58bf98974bc3c0661 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	8.4 GiB	Aiida database with all the binding energy calculations, original structures, optimized structures and electronic band structures.
bands.zip MD5md5:d7372091f7231226029be8dc53d62b52	213.8 MiB	2345 electronic band structure plots in xmgrace format.
optimized_2d_structures.zip MD5md5:9b234721c75b9c4114c4d8d4aa1a948d	5.1 MiB	2710 2D structures geometrically optimizied as isolated monolayers using PBE functional in XSF and CIF format.
lattice_matching.zip MD5md5:85b2779852bd26bd6fafd8a778745431	69.0 MiB	Dictionaries containing the information on lattice matching between 606 materials with up to 6 atoms per unit cell.
as_extracted_2d_structures.zip MD5md5:fd0008bca02af455c6cfdf6348661102	5.6 MiB	3077 2D structures as extracted from the 3D parent (i.e. not optimized as isolated monolayers) in XSF and CIF format.
structure_2d.json MD5md5:bd474a8e2acdff71d162dd2303dfe288	4.6 MiB	List of dictionaries detailing the properties of each structure with a reference to the original 3D structure, binding energy calculation, as_extracted structures and where available optimized structures and electronic band structures.
Definitions_and_details.txt MD5md5:e552d5fe0404cfd353e489aaa520ecc8	3.2 KiB	Text files explaining the computational details.
supplementary_materials_ee_le6.pdf MD5md5:2701857b6c8c9bf06144584c0d8e3f33	45.5 MiB	PDF file summarizing the properties of the easily exfoliable materials with up to 6 atoms in the unit cell.
supplementary_materials_pe_le6.pdf MD5md5:495a00cd5660f9a0c495a287556e2783	18.9 MiB	PDF file summarizing the properties of the potentially exfoliable materials with up to 6 atoms in the unit cell.
README.txt MD5md5:3041861ed841e70639aff37693ea1c52	13.7 KiB	Readme file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

2D materials high-throughput electronic structure