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Updated: May 18, 2026
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
van der Waals bonding in layered compounds from advanced density-functional first-principles calculations.
T Björkman1, A Gulans, A V Krasheninnikov
1COMP-Aalto University School of Science, P.O. Box 11100, 00076 Aalto, Finland.
Physical Review Letters
|September 26, 2012
Summary
Researchers quantified the interlayer binding energy in layered materials, finding it consistently around 20 meV/Ų. This universal value explains the successful exfoliation of diverse layered compounds into 2D systems.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Quantum Chemistry
Background:
- Understanding van der Waals interactions is key for layered materials.
- Quantitative data on interlayer binding energy is scarce.
- Layered materials are crucial for developing 2D systems.
Purpose of the Study:
- To calculate interlayer binding and exfoliation energies for numerous layered compounds.
- To investigate the universality of interlayer interaction strength.
- To explain the successful exfoliation of layered materials.
Main Methods:
- Utilized many-body perturbation theory.
- Employed advanced density-functional theory techniques.
- Calculated binding and exfoliation energies for a wide range of materials.
Main Results:
- Interlayer binding energies for most layered compounds are approximately 20 meV/Ų.
- This energy value is largely independent of the material's electronic structure.
- A universal trend in interlayer interaction strength was identified.
Conclusions:
- The findings provide crucial quantitative insights into van der Waals interactions in layered materials.
- The universal binding energy explains the widespread success in exfoliating layered materials.
- This work enhances the general understanding of layered compound properties and 2D material fabrication.
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