The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
By Sten Haastrup, M. Strange, Mohnish Pandey, Thorsten Deilmann, P. S. Schmidt, N. F. Hinsche, M. Gjerding, D. Torelli, P. M. Larsen, Anders C. Riis-Jensen and 5 more. 2D Materials, 2018
1,067 citations recorded by the source corpus.
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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/4da4069d4d72acdcec4eb052d7829b6f0464b391
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In Materials Chemistry
Citations in the corpus
- Magnetism, symmetry and spin transport in van der Waals layered systems (2021, neutral): “To do this, we selected only those that were predicted to be stable in their freestanding form according to the database’s stability criteria 167 .”
- VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code (2019, methodology): “In order to provide a benchmark for computational studies, we list the calculated second-order elastic constants for 2D and bulk prototype materials belonging to different crystal systems in Tables 3 and 4 respectively, together with other theoretical values [41, 52, 53, 54] for comparison purposes.”
- Comment on ‘The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals’ (2018, background): “5 (2018) 042002] [1] introduced 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.”