| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Modeling Intercalation of 2D Metals in Epitaxial Graphene |
| Author(s) |
Qian Mao, Malgorzata Kowalik, Nadire Nayir, Adri van Duin |
| On-Site Speaker (Planned) |
Qian Mao |
| Abstract Scope |
Metal intercalation in epitaxial graphene is a promising process allowing for the production of novel 2D materials. This process significantly modifies the electronic properties of the resultant 2D structures, such as enhanced plasmonic properties observed in 2D silver [1] or superconductivity observed in 2D gallium when intercalated in epitaxial graphene [2]. Therefore, gaining a better atomistic understanding of metal-carbon interactions leading to intercalation or de-intercalation [3] is crucial. Using the ReaxFF method, we investigated phase segregation differences between silver and gallium, along with their intercalation and de-intercalation processes. These findings align with experimental data, demonstrating reversible intercalation and de-intercalation of silver compared to the irreversible intercalations of gallium [3]. This research provides novel insights into defect dynamics, healing processes, and their influence on metal intercalation in 2D materials.
REFERENCES:
[1] Nanoscale 11.33 (2019): 15440-15447.
[2] ACS Applied Materials & Interfaces 13.46 (2021): 55428-55439.
[3] Small 20.11 (2024): 2306554. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces |