An Atomistic Picture of Buildup and Degradation Reactions in Area-Selective Atomic Layer Deposition with a Small Molecule Inhibitor Article Swipe
Paul Philipp Wellmann
,
Fabian Pieck
,
Ralf Tonner
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.chemmater.4c01269
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acs.chemmater.4c01269
We investigate the blocking layer formation of the trimethoxypropylsilane small molecule inhibitor (SMI), its blocking mechanisms, and all relevant blocking layer disintegration reactions on SiO2 in the area-selective atomic layer deposition of Al2O3 with density functional theory-based methods. The choice of amorphous silica (a-SiO2) surface models proves to be essential for obtaining the correct SMI chemistry. We demonstrate that complete blocking of reactive sites is possible here and deduce an upper SMI density limit of the resulting blocking layer that is limited by Pauli repulsion. The SMI adsorption process can nevertheless leave unreacted silanol groups, which could be remedied by using a second monodentate SMI. The SMI layer is inert against neither common aluminum precursors nor the co-reactant water as our comprehensive analysis of the various blocking layer disintegration reactions for different SMI layer densities shows. We report a new blocking mechanism of the SMI layer and propose to differentiate what is discussed as the "steric blocking" effect into the known "adsorption prevention" effect and the newly found "reactivity reduction" effect. For trimethylaluminum (TMA), an additional favorable SMI layer decomposition mechanism is found compared to that of the bulkier triethylaluminum (TEA), which could explain the lower selectivity of TMA found experimentally. Our computational work offers some principles and ideas for future experiments to improve selectivity in area-selective atomic layer deposition processes.
Related Topics
Concepts
Chemistry
Layer (electronics)
Density functional theory
Atomic layer deposition
Adsorption
Reactivity (psychology)
Silanol
Amorphous solid
Selectivity
Molecule
Layer by layer
Computational chemistry
Chemical physics
Chemical engineering
Physical chemistry
Organic chemistry
Catalysis
Engineering
Alternative medicine
Pathology
Medicine
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.chemmater.4c01269
- https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.4c01269
- OA Status
- hybrid
- Cited By
- 8
- References
- 55
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4401168043
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4401168043Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.chemmater.4c01269Digital Object Identifier
- Title
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An Atomistic Picture of Buildup and Degradation Reactions in Area-Selective Atomic Layer Deposition with a Small Molecule InhibitorWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-07-31Full publication date if available
- Authors
-
Paul Philipp Wellmann, Fabian Pieck, Ralf TonnerList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.chemmater.4c01269Publisher landing page
- PDF URL
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https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.4c01269Direct link to full text PDF
- Open access
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YesWhether a free full text is available
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-
hybridOpen access status per OpenAlex
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https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.4c01269Direct OA link when available
- Concepts
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Chemistry, Layer (electronics), Density functional theory, Atomic layer deposition, Adsorption, Reactivity (psychology), Silanol, Amorphous solid, Selectivity, Molecule, Layer by layer, Computational chemistry, Chemical physics, Chemical engineering, Physical chemistry, Organic chemistry, Catalysis, Engineering, Alternative medicine, Pathology, MedicineTop concepts (fields/topics) attached by OpenAlex
- Cited by
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8Total citation count in OpenAlex
- Citations by year (recent)
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2025: 7, 2024: 1Per-year citation counts (last 5 years)
- References (count)
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55Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| publication_date | 2024-07-31 |
| publication_year | 2024 |
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