The continuously increasing demand for miniaturized devices in the semiconductor industry has increased the need for ultrathin films. Atomic layer deposition (ALD) is the most favorable technique for this purpose and has attracted significant interest. Prior to experimentation, understanding the reaction mechanism of the precursor with the substrate surface is crucial. However, research on the growth mechanism of ALD is limited as compared with research on its process development. Currently, ALD reaction mechanisms are typically studied using computational methods, such as molecular dynamics. However, they are complex and focus predominantly on chemical reactions between molecules and surfaces. In this study, the ALD reaction mechanisms are investigated using Monte Carlo (MC) simulations based on a simple steric hindrance model. The physical surface reactions of the precursors are modeled using MC simulations. Therefore, the steric hindrance effect of precursor adsorption on surfaces is easily predicted using a home desktop computer without requiring significant computing resources. The proposed MC simulation models yield highly consistent results with experimental data and theoretical results obtained from density functional theory calculations. We believe that this simulation method can be a useful tool with a laptop-scale computer for researchers and students working on understanding surface reactions.
Area-selective deposition (ASD) using a precursor inhibitor (PI) is a promising alternative to self-assembled monolayer inhibitors due to a wide range of material selection and high process compatibility. In this study, bis(ethylcyclopentadienyl)ruthenium [Ru(EtCp)2] is introduced as a homometallic PI for the ASD of Ru. The chemical reactivity and steric hindrance between Ru(EtCp)2, the Ru precursor, and H2O are theoretically calculated using density functional theory calculations and Monte Carlo simulations. The blocking property is related to the packing density of Ru(EtCp)2 on the surface, and unoccupied sites degrade the blocking property. An additional H2O pulse is used to hydrolyze and remove the Et groups of Ru(EtCp)2 to create more space for the additional adsorption of Ru(EtCp)2. As a result, the packing density of Ru(EtCp)2 PI increases, leading to an improvement in the blocking property. A single pulse of Ru(EtCp)2 inhibits the growth of the Ru atomic layer deposition (ALD) film for 200 cycles, whereas Ru(EtCp)2 with an additional H2O pulse inhibits the growth of the Ru ALD film for up to 300 cycles. Transmission electron microscopy results show that the Ru ASD thin films are purely metallic even after the degradation of Ru(EtCp)2. This highlights the possibility of using homometallic PIs in future applications of metal ASD processes.
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