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DTSTAMP:20220812T074357Z
LOCATION:Montreal Room
DTSTART;TZID=Europe/Stockholm:20220629T163000
DTEND;TZID=Europe/Stockholm:20220629T172000
UID:submissions.pasc-conference.org_PASC22_sess133_key105@linklings.com
SUMMARY:AK01 - There is Plenty of Room at the Top: Novel Two-Dimensional M
 aterials from the Computational Exfoliation of All Known Compounds (PRACE 
 HPC Excellence Award)
DESCRIPTION:Keynote\n\nAK01 - There is Plenty of Room at the Top: Novel Tw
 o-Dimensional Materials from the Computational Exfoliation of All Known Co
 mpounds (PRACE HPC Excellence Award)\n\nMarzari\n\nWe screen all experimen
 tally known inorganic materials in order to identify those that could be e
 xfoliated into novel two-dimensional monolayers. The screening protocol fi
 rst identifies compounds that appear layered, and characterizes with Van-d
 er-Waals density-functional theory the energetics and electronic structure
  of the 3D parent and the exfoliated monolayer. The search is highly autom
 ated – thanks to the materials informatics platform AiiDA, that preserves 
 the provenance for all data and workflows – and the results are openly dis
 seminated on the Materials Cloud (https://www.materialscloud.org/discover/
 mc2d). We have identified ~3500 novel monolayers, of which ~2000 are class
 ified as easily exfoliable, leading to suggestions for novel quantum spin 
 Hall insulators (already confirmed experimentally), superconductors, and f
 ield-effect transistors.
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