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We introduce the Computational 2D Materials Database (C2DB), which organisesa variety of structural, thermodynamic, elastic, electronic, magnetic, andoptical properties of around 1500 two-dimensional materials distributed overmore than 30 different crystal structures. Material properties aresystematically calculated by state-of-the art density functional theory andmany-body perturbation theory (G$_0\!$W$\!_0$ and the Bethe-Salpeter Equationfor $\sim$200 materials) following a semi-automated workflow for maximalconsistency and transparency. The C2DB is fully open and can be browsed onlineor downloaded in its entirety. In this paper, we describe the workflow behindthe database, present an overview of the properties and materials currentlyavailable, and explore trends and correlations in the data. Moreover, weidentify a large number of new potentially synthesisable 2D materials withinteresting properties targeting applications within spintronics,(opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easilyaccessible overview of the rapidly expanding family of 2D materials and formsan ideal platform for computational modeling and design of new 2D materials andvan der Waals heterostructures.

The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals