Study on elementary gas-phase reaction kinetics and chemical vapor deposition modeling from methyltrichlorosilane

Through modeling with computational fluid dynamics (CFD), it is possible to thoroughly and effectively explore the impact of different growth conditions on the chemical vapor deposition (CVD) process. Conducting CFD simulations for the CVD process must couple with reaction kinetics. Currently, research on the reaction kinetics and simulations of the CVD process using methyltrichlorosilane (MTS) as a precursor is still limited. In this study, at first, density functional theory was employed to investigate the reaction paths of MTS and the related gaseous species in its gas-phase system at various temperatures ranging from 1000 to 1800 K, providing a theoretical basis for improving the gas-phase reaction kinetics in CVD models used to analyze the distribution of gaseous species. Based on the modification and improvement of the gas-phase reaction kinetics for MTS pyrolysis, this study proposes a new gas-phase reaction kinetics model suitable for CVD simulation modeling. Then, CFD simulations of CVD by employing finite element theory have been conducted using the reaction kinetics model proposed in this study. The effects of temperature, initial MTS composition ratio, and the residence time on the distribution of gas-phase species have been studied.