Novel Two-dimensional Materials from High-throughput Computational Exfoliation

26/06/2019 @ 2:30 PM – 3:30 PM Asia/Singapore Timezone
S16 Level 6 – Theory Common Conference Room

Speaker: Prof Nicola Marzari
Affiliation: Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (Switzerland)
Host: Prof Quek Su Ying
Location: Click HERE for directions

Abstract Details: We have performed an extensive high-throughput screening of known inorganic materials, in order to identify those that could be exfoliated into novel two-dimensional monolayers and multilayers [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, and 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, to be investigated further for 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 ( 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 ( 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, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nature Nanotechnology 13, 246–252 (2018).

About the Speaker: Nicola Marzari holds the chair of Theory and Simulation of Materials at the École Polytechnique Fédérale de Lausanne, where he is also the director of the Swiss National Centre for Competence in Research NCCR MARVEL, on Computational Design and Discovery of Novel Materials (a 12-year effort, started in 2014, and currently involving more than 40 PIs). Previous tenured appointment include the Toyota Chair for Materials Engineering at the Massachusetts Institute of Technology, and the first Statutory (University) Chair of Materials Modelling at the University of Oxford, where he was also the director of the Materials Modelling Laboratory. He is the current chairman of the Psi-k Charity and Board of Trustees.