Quantum chemical molecular dynamics studies on the chemical mechanical polishing process of Cu surface

Toshiyuki Yokosuka, Katsumi Sasata, Hitoshi Kurokawa, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The dynamic behavior of the oxidation reaction of the Cu surface during the Cu chemical-mechanical polishing (CMP) process was investigated by a novel tight-binding quantum chemical molecular dynamics method. We confirmed that our tight-binding quantum chemical molecular dynamics method with first-principles parameterization can calculate the structures, and electronic states of various molecules and solids related to the Cu-CMP process as accurately as the density functional calculations, while the CPU time of the new method is around 5,000 times faster than that of the first-principles molecular dynamics calculations. We employed hydrogen peroxide solution as a slurry and the Cu surface as a substrate to simulate the Cu-CMP process by using our accelerated quantum chemical molecular dynamics method. Three types of models were constructed to analyze the effect of the pH of the slurry and Miller plane of the Cu surface on the dynamic behaviors of the oxidation process of the Cu surface. We indicate that the pH of the slurry strongly affects the oxidation process of Cu surface. Moreover, we clarified that the oxidation mechanism depends on the Miller plane of the Cu surfaces.

Original languageEnglish
Pages (from-to)1897-1902
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume42
Issue number4 B
Publication statusPublished - 2003 Apr 1

Keywords

  • Accelerated quantum chemical molecular dynamics simulation
  • Chemical mechanical polishing
  • Computational chemistry
  • Cu
  • Surface reaction
  • Tight-binding theory

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Quantum chemical molecular dynamics studies on the chemical mechanical polishing process of Cu surface'. Together they form a unique fingerprint.

  • Cite this