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

Sahar Pakdel (), Asbjørn Rasmussen, Alireza Taghizadeh, Mads Kruse, Thomas Olsen and Kristian S. Thygesen ()
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Sahar Pakdel: Technical University of Denmark
Asbjørn Rasmussen: Technical University of Denmark
Alireza Taghizadeh: Technical University of Denmark
Mads Kruse: Technical University of Denmark
Thomas Olsen: Technical University of Denmark
Kristian S. Thygesen: Technical University of Denmark

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract 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.

Date: 2024
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DOI: 10.1038/s41467-024-45003-w

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