High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers

Sahar Pakdel*, Asbjørn Rasmussen, Alireza Taghizadeh, Mads Kruse, Thomas Olsen, Kristian S Thygesen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast size of the configuration space defined by layer combinations and stacking orders. Here 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. Analysis of the stacking orders in 247 experimentally known van der Waals crystals is used to validate the workflow and determine the criteria for realisable bilayers. For the 2586 most stable bilayer systems, we calculate a range of electronic, magnetic, and vibrational properties, and explore general trends and anomalies. We identify an abundance of bistable bilayers with stacking order-dependent magnetic or electrical polarisation states making them candidates for slidetronics applications.
Original languageEnglish
Article number932
JournalNature Communications
Issue number1
Number of pages10
Publication statusPublished - 2024


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