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Lateral graphene-metallene interfaces at the nanoscale
Mohammad Bagheri1, Pekka Koskinen1
1Nanoscience Center, Department of Physics, University of Jyväskylä, 40014 Jyväskylä, Finland. pekka.j.koskinen@jyu.fi.
Nanoscale
|November 26, 2025
Summary
Stabilizing atomically thin metallenes is challenging. Smooth lateral interfaces with graphene, especially using transition metals, enhance stability and offer a path toward realizing their unique properties.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Metallenes are 2D, nonlayered materials with unique properties but difficult stabilization due to isotropic metallic bonding.
- Lateral interfaces of metallenes are crucial for their stabilization within 2D template materials.
- Understanding these interfaces is key to overcoming synthesis and application challenges.
Purpose of the Study:
- To investigate the properties of lateral interfaces between graphene and 45 different metallenes.
- To analyze interface stability, electronic structure, and defect formation using computational methods.
- To assess the role of interface geometry and material composition in stability.
Main Methods:
- Density-functional theory (DFT) for microscopic property analysis.
- Universal machine-learning interatomic potentials (MLIPs) for broad trend identification and interface optimization.
- Analysis of energetic stability, electronic structure, defect formation, and structural deformation.
Main Results:
- Geometrically smooth interfaces exhibit the highest energetic stability and resistance to lattice mismatch, defects, and lateral strain.
- Transition metal metallenes form the most stable interfaces with graphene.
- Machine-learning interatomic potentials provide accurate modeling of graphene-metallene interfaces.
Conclusions:
- Interface geometry and material choice (especially transition metals) are critical for stable graphene-metallene systems.
- Computational methods, including MLIPs, are effective tools for studying these interfaces.
- This work guides future metallene synthesis and application development by understanding interface properties.
