Journal article · Preprint article
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
Department of Physics, Technical University of Denmark1
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark2
Center for Nanostructured Graphene, Centers, Technical University of Denmark3
Neutrons and X-rays for Materials Physics, Department of Physics, Technical University of Denmark4
Plasma Physics and Fusion Energy, Department of Physics, Technical University of Denmark5
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the-art density functional theory and many-body perturbation theory ( and the Bethe–Salpeter equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency.
The C2DB is fully open and can be browsed online (http://c2db.fysik.dtu.dk) or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics.
The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures.
Language: | English |
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Year: | 2018 |
Pages: | 042002 |
ISSN: | 20531583 |
Types: | Journal article and Preprint article |
DOI: | 10.1088/2053-1583/aacfc1 |
ORCIDs: | Haastrup, Sten , Pandey, Mohnish , Deilmann, Thorsten , Hinsche, Nicki Frank , 0000-0002-5256-660X , Thygesen, Kristian Sommer , Strange, Mikkel , Larsen, Peter M , Jacobsen, Karsten Wedel and Olsen, Thomas |
2D materials Ab initio calcultation Database Many-body pertubation theory Materials design Materials discovery Opto-electroni properties