Novel two-dimensional materials from high-throughput computational exfoliation

We have performed an extensive high-throughput screening of known inorganic materials, to identify those that could be exfoliated into novel two-dimensional monolayers [1]. The screening protocol first identifies bulk materials that appear layered according to a simple and robust chemical definition of bonding, determining then for all of these the binding energies of the respective monolayers, their electronic state (metallic vs insulating), magnetic configuration (ferro-,ferri- or antiferro-magnetic), and phonon dispersions (to evaluate mechanically stability). Such protocol identifies a portfolio of close to 2,000 inorganic materials that appear either easily or potentially exfoliable. With further data ingestion, this initial portfolio has recently almost doubled, providing an extensive pool to investigate promising properties. First focus has been on the determination of the effective masses and mobilities (from the full solution of the Boltzmann transport equation) for electronic applications; of topological invariants; of superconductivity and charge-density waves; and of photocatalytic parameters for water splitting. Thanks to the use of the AiiDA (http://aiida.net) materials' informatics platform, all the high-throughput calculations can be performed and streamlined in fully searchable and reproducible ways, they are stored in a database with the full provenance tree of all parent and children calculations, and can be shared with the community at large in the form of raw or curated data via the Materials Cloud (http://www.materialscloud.org) dissemination portal.

[1] Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier, Ivano Eligio Castelli, Andrea Cepellotti, Giovanni Pizzi and Nicola Marzari, Nat. Nanotechnol. 13, 246 (2018).