Growth and defect formation mechanism of CVD-prepared SiC coatings based on cross-scale simulation

The high quality and efficient production of third-generation semiconductor materials has recently been a hot research topic. At the same time, the substrate material properties could significantly influence the MOCVD quality. In this study, the CVD SiC process on graphite substrate was efficiently controlled by molecular dynamics (MD)-finite volume (FVM) cross-scale simulations. The key deposition parameters such as MTS-H2 flow rate, deposition pressure, and reaction source nMTS:nH2 were first simulated by MD. Subsequently, the results obtained from the MD simulations were input into the FVM software, and CFD simulations were performed in a homemade reactor. The cross-scale simulation results from microscopic chemical reactions and crystal structures to macroscopic airflow fields and deposition rate distributions were obtained. The defects of CVD SiC were optimized by visualizing the simulation process. The tests showed that the graphite substrate was effectively protected by the SiC coating on the surface. The optimal deposition parameters for CVD SiC coatings were finally obtained. This study laid the foundation for the mass production of high-quality semiconductor materials.