TY - DATA T1 - Data underlying the publication: Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor PY - 2023/08/07 AU - Ilker Tezsevin AU - Joost F. W. Mass AU - Marc J. M. Merkx AU - Rik Lengers AU - Wilhelmus M. M. Kessels AU - Tania E. Sandoval AU - Adrie Mackus UR - DO - 10.4121/0bb03d8b-d1ac-49bc-8010-a498a981cf3e.v1 KW - Area selective deposition KW - atomic layer deposition KW - density functional theory KW - random sequential adsorption KW - aniline KW - small molecule inhibitors N2 -

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.

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