High-Throughput Calculation of Interlayer van der Waals Forces Validated with Experimental Measurements

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Interlayer van der Waals interactions are crucial in two-dimensional (2D) materials.
• Interlayer binding force is linked to exfoliation but lacks a comprehensive theoretical database.
• Accurate theoretical calculations are needed to understand 2D material adhesion.

Purpose of the Study:

• To calculate the critical interlayer binding force and energy for 230 2D materials.
• To establish a database of interlayer binding properties for 2D materials.
• To investigate the relationship between binding force, energy, and interlayer distance.

Main Methods:

• Direct theoretical calculation of critical interlayer binding force and energy for 230 2D materials.
• Identification and verification of a linear relationship between binding quantities and equilibrium interlayer distance.
• Experimental validation using atomic force microscopy (AFM) on three selected 2D materials.

Main Results:

• Calculated interlayer binding forces and energies for 230 2D materials show divergent trends.
• A linear relationship was found connecting binding force, binding energy, and equilibrium interlayer distance.
• Experimental measurements of binding forces were consistent with theoretical predictions and of the same order of magnitude.

Conclusions:

• The study provides a reliable reference database for interlayer adhesion in 2D materials.
• The findings aid in establishing accurate models for 2D material exfoliation processes.
• Theoretical calculations and experimental validation confirm the importance of interlayer binding forces.