Data underlying the publication: Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor

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.

本数据集包含发表于论文《采用苯胺作为小分子抑制剂的区域选择性原子层沉积前驱体阻断机制的计算研究》（英文原名：Computational Investigation of Precursor Blocking during Area-Selective Atomic Layer Deposition Using Aniline as a Small-Molecule Inhibitor）的原始数据与经处理后的数据。本研究聚焦于采用小分子抑制剂（small-molecule inhibitors, SMIs）的区域选择性原子层沉积（area-selective atomic layer deposition, ASD）技术，旨在实现特定表面的选择性生长。研究发现，苯胺（C6H5NH2）可作为氮化钛（TiN）区域选择性原子层沉积的高效小分子抑制剂，能够在二氧化硅（SiO2）表面实现选择性生长，同时抑制钌（Ru）与钴（Co）非生长区域的沉积。本研究采用密度泛函理论（density functional theory, DFT）与随机顺序吸附（random sequential adsorption, RSA）模拟，解析苯胺实现该抑制效应的作用机制。密度泛函理论计算结果证实，苯胺可选择性吸附于钌与钴的非生长区域，而在二氧化硅生长表面仅发生物理吸附（physisorption）。随机顺序吸附模拟结果表明，苯胺具备两种稳定吸附构型，可在钌与钴表面实现较高的表面抑制剂覆盖度。综上，本研究阐明了以苯胺作为小分子抑制剂的区域选择性原子层沉积的作用机制，该机制对开发适用于微电子制造工艺的选择性生长工业化方案具有关键意义。本数据集包含已发表图表的原始文件，以及用于生成这些图像与绘图的原始密度泛函理论与随机顺序吸附数据。