A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials
Kasra Momeni, Yanzhou Ji, Nadire Nayir, Nuruzzaman Sakib, Haoyue Zhu, Shiddartha Paul, Tanushree H. Choudhury, Sara Neshani, Adri C. T. van Duin, Joan M. Redwing, Long‐Qing Chen
Abstract
Abstract 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 2 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.