| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Controlling the Growth of Wafer-scale 2D Materials: A Computational Framework for MOCVD Synthesis |
| Author(s) |
Kasra Momeni, Yanzhhou Ji, Nuruzzaman Sakib, Shiddartha Paul, Tanushree H. Choudhury, Adri C. T. van Duin, Joan M. Redwing, Long-Qing Chen |
| On-Site Speaker (Planned) |
Kasra Momeni |
| Abstract Scope |
Reproducible growth of two-dimensional (2D) materials at wafer-scale using Chemical Vapor Deposition (CVD) presents challenges due to a limited understanding of growth mechanisms across length scales and the sensitivity of synthesis to subtle changes in conditions. To address this, we developed a multiscale computational framework called the CPM model, which combines Computational Fluid Dynamics (CFD), Phase-Field (PF), and reactive Molecular Dynamics (MD), and verified it experimentally. By correlating theoretical predictions with comprehensive experimental measurements of Metal-Organic CVD (MOCVD)-grown WSe2, we demonstrated the effectiveness of our approach. Utilizing this computational framework, we successfully synthesize large-area uniform 2D materials through MOCVD, guided by computational analyses. Our work establishes a solid foundation for precise control over coverage, morphology, and properties of wafer-scale 2D materials, enabling their application in electronic, optoelectronic, and quantum computing devices. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Computational Materials Science & Engineering, Modeling and Simulation |