Publication

Simulation of Gas- and Liquid-Phase Layer-By-Layer Deposition of Metal Oxides by Coarse-Grained Modeling

Résumé

Atomic layer deposition (ALD) and chemical layer deposition (CLD) are techniques to produce conformal, atomically precise overcoats for materials in gas and liquid phases, respectively. Although it is a challenge to explicitly model ALD/CLD dynamics because of the large timescales involved, a combination of rule-based deposition actions, followed by molecular dynamics relaxations, can capture the net effect of one cycle. For ALD, we developed deposition rules for the trimethylaluminum (TMA)/H2O system over Al2O3 and SiO2 substrates. We also explore the CLD system of Al(O-sec-Bu)3/H2O solvated in 2-butanol over an Al2O3 substrate. In contrast to previous studies focusing on ligand exchange reactions, the gas-phase simulations predict that a TMA dissociation mechanism is the dominant growth mode, whereas the CLD simulations show a primary growth mode of deposition through precipitation of species that have already undergone reactions in solution. Together, these modeling results constitute a refinement of preexisting ALD models, leading to more accurate growth rate predictions, as well as a first step toward modeling more challenging liquid-phase processes.

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