PRACE HPC Excellence Award
There is Plenty of Room at the Top: Novel Two-Dimensional Materials from the Computational Exfoliation of All Known Compounds
We screen all experimentally known inorganic materials in order to identify those that could be exfoliated into novel two-dimensional monolayers. The screening protocol first identifies compounds that appear layered, and characterizes with Van-der-Waals density-functional theory the energetics and electronic structure of the 3D parent and the exfoliated monolayer. The search is highly automated – thanks to the materials informatics platform AiiDA, that preserves the provenance for all data and workflows – and the results are openly disseminated on the Materials Cloud (https://www.materialscloud.org/discover/mc2d). We have identified ~3500 novel monolayers, of which ~2000 are classified as easily exfoliable, leading to suggestions for novel quantum spin Hall insulators (already confirmed experimentally), superconductors, and field-effect transistors.
Nicola Marzari has a Laurea degree in physics from the University of Trieste, and a PhD in physics from the University of Cambridge. He holds the chair of Theory and Simulation of Materials at EPFL, where he is the director of the National Center for Computational Design and Discovery of Novel Materials. He heads the Laboratory for Materials Simulations at the Paul Scherrer Institute, and has an Excellence Chair at the University of Bremen. Previous tenured appointments include the first Statutory Chair for Materials Modelling at the University of Oxford, and the Toyota Chair for Materials Processing at the Massachusetts Institute of Technology.