Selective Hydration of Rutile TiO2 as a Strategy for Site-Selective Atomic Layer Deposition

The feasibility of a site-selective hydration strategy that enables site-selective atomic layer deposition (ALD) is investigated among four rutile TiO2 facets [(110), (100), (101) and (001)] and their most prevalent step edges. First-principles simulations of asymmetric slab models were utilized to...

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Bibliographic Details
Published in:ACS applied materials & interfaces 2022-05, Vol.14 (18), p.21585-21595
Main Authors: Kamphaus, Ethan P., Shan, Nannan, Jones, Jessica Catharine, Martinson, Alex B. F., Cheng, Lei
Format: Article
Language:English
Subjects:
adsorption
ALD
atomic layer deposition
DFT
ellipsometry
hydration
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
oxides
precursors
rutile TiO2
Surfaces, Interfaces, and Applications
thermodynamics
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Summary:The feasibility of a site-selective hydration strategy that enables site-selective atomic layer deposition (ALD) is investigated among four rutile TiO2 facets [(110), (100), (101) and (001)] and their most prevalent step edges. First-principles simulations of asymmetric slab models were utilized to create accurate representations of pristine terrace and step edge sites. The adsorption free energies for molecular and dissociative adsorption of H2O were calculated to evaluate this strategy as a viable route to step edge selectivity. We predict that selective hydroxylation is possible on the 110 and 001 step edges and further computationally evaluate three metalorganic ALD precursors for their compatibility with the selective hydration strategy. Experimental evidence for delayed nucleation of ALD on rutile (001), (110), and (100) TiO2 single crystals corroborates predictions of the dehydration of the surface and suggests the possibility of site-selective ALD.
ISSN:1944-8244
1944-8252
DOI:10.1021/acsami.1c24807