The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/0bb03d8b-d1ac-49bc-8010-a498a981cf3e

Tezsevin, Ilker; Mass, Joost F. W.; Merkx, Marc J. M.; Lengers, Rik; Kessels, Wilhelmus M. M. et. al. (2023): Data underlying the publication: Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/0bb03d8b-d1ac-49bc-8010-a498a981cf3e.v1

Dataset

• Theoretical and Computational Chemistry
• Nanotechnology
• Materials Engineering
• Atomic, Molecular, Nuclear, Particle and Plasma Physics
• Chemical Engineering
• Engineering
• Physical Sciences
• Technology
• Chemical Sciences

aniline, Area selective deposition, atomic layer deposition, density functional theory, random sequential adsorption, small molecule inhibitors

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Ilker Tezsevin , Joost F. W. Mass , Marc J. M. Merkx , Rik Lengers , Wilhelmus M. M. Kessels , Tania E. Sandoval , Adrie Mackus

This dataset includes raw and processed data published in manuscript "Computational Investigation of Precursor Blocking during Area- Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor". The study focuses on area-selective atomic layer deposition (ASD) using small-molecule inhibitors (SMIs) to achieve selective growth on specific surfaces. Aniline (C6H5NH2) was identified as an effective SMI for ASD of TiN, enabling selective growth on SiO2 while inhibiting growth on Ru and Co non-growth areas. We used density functional theory (DFT) and random sequential adsorption (RSA) simulations to understand how aniline achieves this inhibition. The DFT calculations confirmed that aniline selectively adsorbs on Ru and Co non-growth areas, while its adsorption on the SiO2 growth area is limited to physisorption. The RSA simulations showed that having two stable adsorption configurations of aniline allows for a high surface inhibitor coverage on both Co and Ru surfaces. Overall, the study provides insights into the mechanism behind area-selective atomic layer deposition using aniline as a small-molecule inhibitor, which can be crucial for developing industry-compatible approaches for selective growth in microfabrication processes. This dataset includes the originals of the published figures as well as raw DFT and RSA data to generate those images and plots.

• 2023-08-07 first online, published, posted

4TU.ResearchData

.pptx, .csv, .png, .txt, .xlsx, .opju

Computational Investigation of Precursor Blocking during Area- Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor

• European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Programme (Grant Agreement 949202)
• Dutch Research Council (NWO) Vidi Project 18363
• ANID/ ACT210059

Eindhoven University of Technology, Department of Applied Physics, The Netherlands;
Universidad Técnica Federico Santa María, Department of Chemical and Environmental Engineering, Santiago, Chile