The researchers began their investigation with 108,423 materials known from other experiments. They first used their self-developed algorithm to filter out materials with suitable geometric properties: crystals with a layered structure. This helped them to narrow down the number to 5,619 compounds, which were then screened using high-throughput electronic structure calculations, thus fishing out materials whose layers only had weak bonding interaction between them.
Using this step-by-step approach, the researchers succeeded in identifying 1825 crystal structures that may allow two-dimensional materials to be extracted. They also further tested in their simulations the crystals' mechanical stability, vibrational properties, electronic structure and potential magnetic strength for a subset of 258 promising candidates. The results showed that most of them are semiconductors.
Until now, two-dimensional materials have remained rare; only a few dozen could be produced or exfoliated from three-dimensional materials. For the team, the success of their new method in the search for two-dimensional materials is a perfect example of how computational methods can speed up the discovery of new materials.
Others are interested in their approach too: Olle Eriksson from Örebro University in Sweden, who was not involved in the study and contributed an article for News & Views inNature Nanotechnology, hopes that some of the materials will now be able to be experimentally produced. He is convinced that in future, this method will make it possible to find materials with particular desired properties using a suitable filter algorithm.
The paper titled " Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds " was authored by Mounet N. et al. It was published inNature Nanotechnology(2018), 13, 246-252.