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

Abstract

We introduce the Computational 2D Materials Database (C2DB), which organises\na variety of structural, thermodynamic, elastic, electronic, magnetic, and\noptical properties of around 1500 two-dimensional materials distributed over\nmore than 30 different crystal structures. Material properties are\nsystematically calculated by state-of-the art density functional theory and\nmany-body perturbation theory (G$_0\\!$W$\\!_0$ and the Bethe-Salpeter Equation\nfor $\\sim$200 materials) following a semi-automated workflow for maximal\nconsistency and transparency. The C2DB is fully open and can be browsed online\nor downloaded in its entirety. In this paper, we describe the workflow behind\nthe database, present an overview of the properties and materials currently\navailable, and explore trends and correlations in the data. Moreover, we\nidentify a large number of new potentially synthesisable 2D materials with\ninteresting properties targeting applications within spintronics,\n(opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily\naccessible overview of the rapidly expanding family of 2D materials and forms\nan ideal platform for computational modeling and design of new 2D materials and\nvan der Waals heterostructures.\n

Keywords

Affiliated Institutions

• Technical University of Denmark DK

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