Novel Theory-identified 2D materials

Two-dimensional materials (2DMs) offer unique opportunities to probe largely unexplored regions of the materials properties space. Currently, only a few dozen of 2DMs have been experimentally synthesised or exfoliated from 3D counterparts.  Progress in this area will be strongly accelerated by the availability of a broader portfolio of potential realistic 2DM candidates.

In the 2D-PRINTABLE project, a comprehensive database of novel 2D materials has been curated, featuring over 3,000 candidates that can be exfoliated from known inorganic compounds (materials cloud two dimensional crystals database (MC2D)). This database was developed using high-throughput van der Waals density functional theory (DFT) calculations to identify layered three-dimensional (3D) materials that can be easily exfoliated into 2DMs.

The source databases include the Inorganic Crystal Structure Database (ICSD), the Crystallography Open Database (COD), and the Pauling File (MPDS). Overall, 9,306 layered candidates were initially considered, first performing a geometrical screening to allow a further selection of candidate materials, for which full first-principles calculations were performed.

This extensive portfolio of novel monolayers will empower the search for novel materials for the 2D-PRINTABLE project, with outstanding electronic or optical properties.

For more information, the full report is available here.

Project progress


Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union. Neither the European Union nor the granting authority can be held responsible for them.

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