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We introduce the Computational 2D Materials Database (C2DB), which organises variety of structural, thermodynamic, elastic, electronic, magnetic, and properties of around 1500 two-dimensional materials distributed over than 30 different crystal structures. Material properties are calculated by state-of-the art density functional theory and-body perturbation theory (G₀\\!W\\!₀ and the Bethe-Salpeter Equation \200 materials) following a semi-automated workflow for maximal and transparency. The C2DB is fully open and can be browsed online downloaded in its entirety. In this paper, we describe the workflow behind database, present an overview of the properties and materials currently, and explore trends and correlations in the data. Moreover, we a large number of new potentially synthesisable 2D materials with properties targeting applications within spintronics, (opto-) electronics, and plasmonics. The C2DB offers a comprehensive and easily overview of the rapidly expanding family of 2D materials and forms ideal platform for computational modeling and design of new 2D materials and der Waals heterostructures.
Haastrup et al. (Thu,) studied this question.