• Momeni, Kasra
• Chen, Long-Qing
• Redwing, Joan
• Zhu, Haoyue
• Neshani, Sara
• Choudhury, Tanushree H.

Abstract

<jats:title>Abstract</jats:title><jats:p>Reproducible wafer-scale growth of two-dimensional (2D) materials using the Chemical Vapor Deposition (CVD) process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning over several length scales and sensitivity of the synthesis to subtle changes in growth conditions. A multiscale computational framework coupling Computational Fluid Dynamics (CFD), Phase-Field (PF), and reactive Molecular Dynamics (MD) was developed – called the CPM model – and experimentally verified. Correlation between theoretical predictions and thorough experimental measurements for a Metal-Organic CVD (MOCVD)-grown WSe<jats:sub>2</jats:sub> model material revealed the full power of this computational approach. Large-area uniform 2D materials are synthesized via MOCVD, guided by computational analyses. The developed computational framework provides the foundation for guiding the synthesis of wafer-scale 2D materials with precise control over the coverage, morphology, and properties, a critical capability for fabricating electronic, optoelectronic, and quantum computing devices.</jats:p>

Topics

• impedance spectroscopy
• phase
• reactive
• molecular dynamics
• two-dimensional
• chemical vapor deposition