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High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers
Sahar Pakdel1, Asbjørn Rasmussen2, Alireza Taghizadeh2
1CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800, Kongens Lyngby, Denmark. sahpa@dtu.dk.
Nature Communications
|January 31, 2024
Summary
This study explores stacking two-dimensional (2D) materials, revealing numerous stable bilayer configurations with tunable electronic and magnetic properties for novel slidetronics applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Quantum Materials
Background:
- Stacking two-dimensional (2D) materials offers a pathway to novel quantum states and engineered electronic properties.
- The vast configuration space of layer combinations and stacking orders hinders practical development.
Purpose of the Study:
- To systematically investigate the stability and properties of stacked 2D material bilayers.
- To identify promising materials for future electronic and spintronic applications.
Main Methods:
- Utilized a density functional theory (DFT) workflow to compute interlayer binding energies for 8451 homobilayers.
- Validated the computational workflow against 247 experimentally known van der Waals crystals.
- Calculated electronic, magnetic, and vibrational properties for 2586 stable bilayer systems.
Main Results:
- Identified criteria for realizable 2D material bilayers.
- Discovered numerous stable bilayer configurations with diverse properties.
- Found an abundance of bistable bilayers exhibiting stacking order-dependent magnetic or electrical polarization.
Conclusions:
- The stacking of 2D materials provides a rich platform for discovering new quantum phenomena.
- Bistable bilayers with tunable polarization states are promising for slidetronics devices.
