Extending Reaction Mechanism Generator to Silicon Hydride Chemistry
Extending Reaction Mechanism Generator to Silicon Hydride Chemistry
复制标题
将反应机理发生器扩展到氢化硅化学
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
R. West
中科院分区：
文献类型：
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作者：
B. Slakman;H. Simka;H. Reddy;R. West
了解氢化硅的气相化学是建立化学气相沉积 (CVD) 的真实动力学模型的第一步。开源软件反应机制生成器 (RMG) 中添加了氢化硅热力学和动力学数据估计的功能。使用更新的 RMG，建立了 SiH4 热分解的详细动力学模型。生成的模型用于在各种工艺条件下进行反应器模拟，以便与之前在流管中进行的 SiH4 分解实验进行比较。结果表明，RMG 生成的模型可以合理地复制不同温度和停留时间下 SiH4 浓度分布的实验结果。虽然未捕获改变初始 SiH4 浓度的影响，但首次通过灵敏度分析表明，反应速率中的合理误差可能会导致差异。
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.