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

TLDR

The paper introduces the Computational 2D Materials Database, describes its workflow and available properties, and identifies many new potentially synthesizable 2D materials for spintronics, optoelectronics, and plasmonics. The database’s properties are computed using state‑of‑the‑art density functional theory and many‑body perturbation theory, including Bethe–Salpeter calculations for ~250 materials, within a semi‑automated workflow ensuring consistency and transparency. The open C2DB can be browsed or downloaded, provides a comprehensive overview of over 1500 2D materials, and serves as a platform for modeling and designing new materials and heterostructures.

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.