Extending Reaction Mechanism Generator to Silicon Hydride Chemistry

Understanding the gas-phase chemistry of silicon hydrides is the first step to building a realistic kinetic model for chemical vapor deposition (CVD). Functionality for thermodynamic and kinetic data estimation of silicon hydrides was added to the open-source software Reaction Mechanism Generator (RMG). Using the updated RMG, a detailed kinetic model was built for SiH4 thermal decomposition. The generated model was used to perform reactor simulations at various process conditions for comparison to prior SiH4 decomposition experiments in a flow tube. Results show that the RMG-generated model can reasonably replicate experimental results for SiH4 concentration profiles at different temperatures and residence times. While the effect of changing initial SiH4 concentration is not captured, a first pass sensitivity analysis reveals that reasonable errors in reaction rates could contribute to the discrepancy.