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Computational Bilayer Database (BiDB)

online resource
posted on 2023-12-19, 08:57 authored by Sahar PakdelSahar Pakdel, Kristian Sommer ThygesenKristian Sommer Thygesen

In this database we employ a density functional theory (DFT) workflow to calculate interlayer binding energies of 8451 homobilayers created by stacking 1052 different monolayers in various configurations. For the 2586 most stable bilayer systems, we provide a range of electronic and magnetic properties. Further information can be found in:

https://arxiv.org/abs/2304.01148

Funding

Controlling light-matter interactions by quantum designed 2D materials

European Research Council

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Novel Materials Discovery

European Commission

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Kristian Sommer Thygesen is a Villum Investigator supported by VILLUM FONDEN (grant no. 37789)

History

ORCID for corresponding depositor