Two-dimensional materials from high-throughput computational exfoliation of experimentally

Nicolas Mounet and École Polytechnique Fédérale de Lausanne created a database of 2D materials identified through computational screening. Starting from 108,423 experimentally known 3D compounds, the work identified 1,825 potentially exfoliable materials, including 1,036 easily exfoliable cases. For 258 compounds, the database includes calculated properties such as vibrational, electronic, magnetic, and topological data.

Use Cases

• Discover novel 2D material candidates for electronic devices based on calculated exfoliability and structural prototypes.
• Screen for magnetic 2D materials based on the identification of 56 ferromagnetic and antiferromagnetic systems.
• Identify materials with specific topological properties based on the subset of 258 compounds with detailed electronic structure calculations.
• Validate computational exfoliation criteria using the provided provenance data and binding energy calculations.

Strengths

• Derived from a large initial screening of 108,423 unique, experimentally known three-dimensional compounds.
• Includes 1,825 compounds identified as easily or potentially exfoliable, with a subset of 1,036 flagged as easily exfoliable.
• Contains detailed property calculations for 258 materials, including electronic, magnetic, and topological data.
• Data provenance is managed and stored by the AiiDA workflow platform.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

École Polytechnique Fédérale de Lausanne

Collection Method

High-throughput computational screening using van-der-Waals density-functional theory on compounds from experimental databases.