The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per Simmendefeldt Schmidt, Nicki Frank Hinsche, Morten Niklas Gjerding, Daniele Torelli, Peter M Larsen, Anders Christian Riis-Jensen, Jakob Gath, Karsten Wedel Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian Sommer Thygesen*

*Corresponding author for this work

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Abstract

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.
Original languageEnglish
Article number042002
Journal2D materials
Volume5
Issue number4
Number of pages36
ISSN2053-1583
DOIs
Publication statusPublished - 2018

Bibliographical note

Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.

Keywords

  • Ab initio calcultation
  • Opto-electroni properties
  • Database
  • Materials discovery
  • Materials design
  • 2D materials
  • Many-body pertubation theory

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