Presented at the 45th International Symposium on Dry Process (DPS2024)

PFCC will present a poster at the 45th International Symposium on Dry Process (DPS2024) to be held from Thursday, November 14th to Friday, November 15th, 2024. Please see below for details of our exhibit.

Society overview

Period: Thursday, November 14, 2024 to Friday, November 15, 2024

Location: Chitose Civic Cultural Center (Hokkaido)

Poster presentation information

Category: Computational Approaches (Modeling, Simulation, Machine Learning, AI, Informatics, DX) for Dry Process

Date and time: Friday, November 15th 10:40 AM – 11:40 AM

Title: Reaction analysis of allyl-Co(CO) ₃ precursors with Si substrates by using universal machine learning potential

overview:
Atomic layer deposition (ALD) is a promising process for microfabrication in semiconductor manufacturing. For example, cobalt is one of the candidates for the next-generation wiring metal to replace copper, and ALD processes using cobalt precursors have been widely developed. However, the reaction between the precursor and the substrate surface is still largely unknown, and elucidating the reaction mechanism at the molecular level is very important for rational precursor design.

In this study, t Bu-allyl-Co(CO) ₃ was used as a precursor to H-terminated Si(111) and OH-terminated SiO ₂ Reaction analysis was performed on the (100) surface. By combining MC-AFIR and SC-AFIR implemented in GRRM20 with PFP (GRRM20 with Matlantis), we were able to complete an automatic and comprehensive reaction path search within a reasonable time. In the presentation, we will clarify the factors behind the experimentally obtained substrate selectivity from the calculation results of the mechanism and energy change of this reaction. In addition, we will also discuss the guideline design of precursors by showing the calculation results when the substituents on the allyl ligand are changed.

Presenter

Makoto Sato

After obtaining his PhD in Science from Rikkyo University in 2011, he engaged in research on physical organic chemistry and organic molecular catalysts as a postdoctoral researcher at Rikkyo University and Nagoya University. During that time, he also served as a part-time lecturer at Rikkyo University and Ochanomizu University. In 2018, he worked at a semiconductor materials-related company and in 2023 at the Central Technical Research Institute of ENEOS Corporation before joining PFCC. He is currently engaged in calculation work in the area of polymer and semiconductor materials, where organic chemical reactions are important.