Bilayer Database

If you are using data from this database in your research, please cite the following paper:

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

Nat Commun 15, 932 (2024)

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Brief description

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 realizable 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.

Key-value pairs

key	description	unit
bilayer_uid	Bilayer ID
binding_energy_gs	Binding Energy (gs)	meV/Ų
binding_energy_zscan	Binding energy (zscan)	meV/Ų
cod_id	COD id of parent bulk structure
dynamically_stable	Dynamically stable
ehull	Energy above convex hull	eV/atom
gap_pbe	Band gap (PBE)
icsd_id	ICSD id of parent bulk structure
interlayer_magnetic_exchange	Interlayer Magnetic State
layer_group	Layer group
layer_group_number	Layer group number
magnetic	Magnetic
monolayer_uid	Monolayer ID
nspecies	nspecies
number_of_layers	nlayers
slide_stability	Slide Stability
space_group	Space group
space_group_number	Space group number
thermodynamic_stability	thermodynamic_stability
uid	UID

Examples

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