cff-version: 1.2.0
abstract: "<p>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.</p>"
authors:
  - family-names: Tezsevin
    given-names: Ilker
    orcid: "https://orcid.org/0000-0001-5648-3943"
  - family-names: Mass
    given-names: Joost F. W.
    orcid: "https://orcid.org/0000-0002-1707-1126"
  - family-names: Merkx
    given-names: Marc J. M.
    orcid: "https://orcid.org/0000-0002-3886-0220"
  - family-names: Lengers
    given-names: Rik
  - family-names: Kessels
    given-names: Wilhelmus M. M.
    orcid: "https://orcid.org/0000-0002-7630-8226"
  - family-names: Sandoval
    given-names: Tania E.
    orcid: "https://orcid.org/0000-0001-9418-5031"
  - family-names: Mackus
    given-names: Adrie
    orcid: "https://orcid.org/0000-0001-6944-9867"
title: "Data underlying the publication: Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/0bb03d8b-d1ac-49bc-8010-a498a981cf3e.v1
license: CC BY 4.0
date-released: 2023-08-07