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 (condmat)
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 (condmat)
Stacking of twodimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proofofprinciple 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 orderdependent magnetic or electrical polarisation states making them candidates for slidetronics applications.
key 
description 
unit 

bilayer_uid 
Bilayer ID 

binding_energy_gs 
Binding Energy (gs) 
meV/Å² 
binding_energy_zscan 
Binding energy (zscan) 
meV/Å² 
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 
…