Modelling of growth reaction pathways of zincone ALD/MLD hybrid thin films: a DFT study of precursor screening and the diethyl zinc pulse

ALD/MLD hybrid thin films can be fabricated by combining atomic and molecular layer deposition (ALD and MLD). Density functional theory (DFT) can be used to determine the reaction paths of the growth reactions of these hybrid thin films. In this study, DFT was utilized to investigate the reaction mechanisms between diethyl zinc and 4-aminophenol using a surface model to examine the reactions responsible for the structure of the zincone thin film. The most feasible reaction path for the film growth was discovered. The effects of reconstructions, steric repulsion and functional group reactivity on the growth rate were also discussed in this study. Additionally, we compared the thin film growth reactions between diethyl zinc and thirteen organic bifunctional precursors using gas-phase calculations. This allowed us to create a trend for the reactivity of the precursors based on their functional groups, which can be used to aid in experimental precursor selection. We also established a connection between the bond strengths of the reacting precursors and the durability of the hybrid thin film in ambient conditions.