DOE OSTI · 3374486
Site-specific surface reactivity on SnO 2 : Evaluating selective atomic layer deposition processes
Abstract
Area selective atomic layer deposition (AS-ALD) is a bottom-up synthesis approach with potential for deposition with molecular level precision. Here, the site-specific hydration of metal oxide substrates, combined with surface H 2 O-selective ALD processes, provides a potentially powerful path to targeted synthesis. Density functional theory (DFT) calculations are used to predict the thermodynamics of ALD precursor reactivity and hydration for (001), (101), (110), and (100) rutile SnO 2 facets as a function of temperature. Trimethylaluminum (TMA) and dimethyl aluminum isopropoxide (DMAI) dimers are predicted to react with both dehydrated and hydrated SnO 2 (001), (101), and (110) facets at ALD-relevant temperatures, while the SnO 2 (100) facet is predicted to be uniquely unreactive with TMA and DMAI monomers as well as dehydrate near 177 °C making this facet more amenable to targeted ALD. In situ ellipsometric studies of Al 2 O 3 ALD on polycrystalline SnO 2 at 150 °C are consistent with the computational predictions of rapid and unselective nucleation, in stark contrast to inhibited and selective ALD on isostructural rutile TiO 2 .
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Xu, Jiayi [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000317636251), Muir, Mark [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000318900579), Kamphaus, Ethan Philip [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000158212223), Jones, Jessica Catharine [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000174754620), Martinson, Alex B. F. [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000339161672), Liu, Cong [Argonne National Laboratory (ANL), Argonne, IL (United States)] (ORCID:0000000221455034). 2025-03-14. Site-specific surface reactivity on SnO 2 : Evaluating selective atomic layer deposition processes. https://doi.org/10.1016/j.apsusc.2025.162966
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