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Published on: October 12, 2019
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Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
Wenwu Jiang1, Reut Sofer2, Xiang Gao2
1Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, China.
The Journal of Physical Chemistry. A
|November 8, 2023
Summary
A new anisotropic interlayer force field accurately models interactions in transition metal dichalcogenide (TMD) interfaces. This enables efficient large-scale simulations of TMD materials' properties.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Transition metal dichalcogenides (TMDs) exhibit unique properties due to their layered structure.
- Accurate modeling of interlayer interactions is crucial for understanding TMD behavior.
Purpose of the Study:
- To develop an anisotropic interlayer force field for group-VI TMDs (MX2, M=Mo, W; X=S, Se).
- To enable accurate and efficient large-scale simulations of TMD interfaces.
Main Methods:
- Force field parametrization benchmarked against density functional theory (DFT) calculations.
- Utilized Heyd-Scuseria-Ernzerhof hybrid functional with nonlocal many-body dispersion correction.
- Validated transferability to unseen TMD junctions.
Main Results:
- Good agreement between force field and DFT calculations for binding energies and sliding potentials.
- Force field demonstrated transferability to similar TMD systems.
- Calculated phonon spectra highlighted the importance of anisotropic interface treatment.
Conclusions:
- The developed anisotropic interlayer force field accurately describes TMD interfaces.
- It facilitates efficient large-scale simulations of dynamical, tribological, and thermal transport properties.
- This work advances the computational study of homogeneous and heterogeneous TMD interfaces.
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