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We have developed a simulation tool to model self-limited processes such asatomic layer deposition and atomic layer etching inside reactors of arbitrarygeometry. In this work, we have applied this model to two standard types ofcross-flow reactors: a cylindrical reactor and a model 300 mm wafer reactor,and explored both ideal and non-ideal self-limited kinetics. For thecylindrical tube reactor the full simulation results agree well with analyticexpressions obtained using a simple plug flow model, though the presence ofaxial diffusion tends to soften growth profiles with respect to the plug flowcase. Our simulations also allowed us to model the output of in-situ techniquessuch as quartz crystal microbalance and mass spectrometry, providing a way ofdiscriminating between ideal and non-ideal surface kinetics using in-situmeasurements. We extended the simulations to consider two non-idealself-limited processes: soft-saturating processes characterized by a slowreaction pathway, and processes where surface byproducts can compete with theprecursor for the same pool of adsorption sites, allowing us to quantify theirimpact in the thickness variability across 300 mm wafer substrates.

Reactor scale simulations of ALD and ALE: ideal and non-ideal self-limited processes in a cylindrical and a 300 mm wafer cross-flow reactor