A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials

Kasra Momeni, Yanzhou Ji, Nadire Nayir, Nurruzaman Sakib, Haoyue Zhu, Shiddartha Paul, Tanushree H. Choudhury, Sara Neshani, Adri C.T. van Duin, Joan M. Redwing, Long Qing Chen

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


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 WSe2 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.

Original languageEnglish (US)
Article number240
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2022

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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