Bilayer Database

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

Emergent properties of van der Waals bilayers revealed by computational stacking

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

arXiv:2304.01148 (cond-mat)

Brief description

../_images/bidb-workflow.png

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