Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations

Jialin Wen, Tianbao Ma, Weiwei Zhang, Adri C.T. Van Duin, Diana M. Van Duin, Yuanzhong Hu, Xinchun Lu

Research output: Contribution to journalArticle

Abstract

To clarify the chemical mechanical polishing (CMP) mechanism of Cu in aqueous hydrogen peroxide and glycine, we developed a ReaxFF reactive force field to describe the interaction between Cu, slurry (H2O, H2O2, and glycine), and the silica abrasive. Based on this force field, we used molecular dynamics simulations to illustrate the chemistry at the Cu/silica abrasive interface and Cu atom removal mechanism during the Cu CMP process. Our results indicate that H2O easily chemically adsorbs on the Cu surface, and H2O2 can dissociate into hydroxyl radicals, forming Cu-OH. Besides, the OH-terminated silica surface can chemically interact with the Cu substrate, leading to the formation of Cu-OH on the Cu substrate. During the CMP process, Cu atoms on the substrate are effectively removed due to the mechanical sliding process-induced chemical reactions, including mainly three removal pathways: shear-induced glycine-adsorbed Cu atom removal process, shear-induced OH-adsorbed Cu atom removal process, and shear-induced Cu atom removal process due to the formation of interfacial Cu-O-Si bridge bonds. These results provide atomistic insights into the chemical reactions under mechanical effects in the Cu CMP process, thus helping the slurry design and process parameter optimization.

Original languageEnglish (US)
Pages (from-to)26467-26474
Number of pages8
JournalJournal of Physical Chemistry C
Volume123
Issue number43
DOIs
StatePublished - Oct 31 2019

Fingerprint

Chemical mechanical polishing
glycine
hydrogen peroxide
polishing
Hydrogen peroxide
Glycine
Hydrogen Peroxide
Molecular dynamics
Amino acids
molecular dynamics
Atoms
Silicon Dioxide
Computer simulation
Silica
atoms
abrasives
silicon dioxide
shear
Abrasives
simulation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Wen, Jialin ; Ma, Tianbao ; Zhang, Weiwei ; Van Duin, Adri C.T. ; Van Duin, Diana M. ; Hu, Yuanzhong ; Lu, Xinchun. / Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine : ReaxFF Reactive Molecular Dynamics Simulations. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 43. pp. 26467-26474.
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abstract = "To clarify the chemical mechanical polishing (CMP) mechanism of Cu in aqueous hydrogen peroxide and glycine, we developed a ReaxFF reactive force field to describe the interaction between Cu, slurry (H2O, H2O2, and glycine), and the silica abrasive. Based on this force field, we used molecular dynamics simulations to illustrate the chemistry at the Cu/silica abrasive interface and Cu atom removal mechanism during the Cu CMP process. Our results indicate that H2O easily chemically adsorbs on the Cu surface, and H2O2 can dissociate into hydroxyl radicals, forming Cu-OH. Besides, the OH-terminated silica surface can chemically interact with the Cu substrate, leading to the formation of Cu-OH on the Cu substrate. During the CMP process, Cu atoms on the substrate are effectively removed due to the mechanical sliding process-induced chemical reactions, including mainly three removal pathways: shear-induced glycine-adsorbed Cu atom removal process, shear-induced OH-adsorbed Cu atom removal process, and shear-induced Cu atom removal process due to the formation of interfacial Cu-O-Si bridge bonds. These results provide atomistic insights into the chemical reactions under mechanical effects in the Cu CMP process, thus helping the slurry design and process parameter optimization.",
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Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine : ReaxFF Reactive Molecular Dynamics Simulations. / Wen, Jialin; Ma, Tianbao; Zhang, Weiwei; Van Duin, Adri C.T.; Van Duin, Diana M.; Hu, Yuanzhong; Lu, Xinchun.

In: Journal of Physical Chemistry C, Vol. 123, No. 43, 31.10.2019, p. 26467-26474.

Research output: Contribution to journalArticle

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T2 - ReaxFF Reactive Molecular Dynamics Simulations

AU - Wen, Jialin

AU - Ma, Tianbao

AU - Zhang, Weiwei

AU - Van Duin, Adri C.T.

AU - Van Duin, Diana M.

AU - Hu, Yuanzhong

AU - Lu, Xinchun

PY - 2019/10/31

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N2 - To clarify the chemical mechanical polishing (CMP) mechanism of Cu in aqueous hydrogen peroxide and glycine, we developed a ReaxFF reactive force field to describe the interaction between Cu, slurry (H2O, H2O2, and glycine), and the silica abrasive. Based on this force field, we used molecular dynamics simulations to illustrate the chemistry at the Cu/silica abrasive interface and Cu atom removal mechanism during the Cu CMP process. Our results indicate that H2O easily chemically adsorbs on the Cu surface, and H2O2 can dissociate into hydroxyl radicals, forming Cu-OH. Besides, the OH-terminated silica surface can chemically interact with the Cu substrate, leading to the formation of Cu-OH on the Cu substrate. During the CMP process, Cu atoms on the substrate are effectively removed due to the mechanical sliding process-induced chemical reactions, including mainly three removal pathways: shear-induced glycine-adsorbed Cu atom removal process, shear-induced OH-adsorbed Cu atom removal process, and shear-induced Cu atom removal process due to the formation of interfacial Cu-O-Si bridge bonds. These results provide atomistic insights into the chemical reactions under mechanical effects in the Cu CMP process, thus helping the slurry design and process parameter optimization.

AB - To clarify the chemical mechanical polishing (CMP) mechanism of Cu in aqueous hydrogen peroxide and glycine, we developed a ReaxFF reactive force field to describe the interaction between Cu, slurry (H2O, H2O2, and glycine), and the silica abrasive. Based on this force field, we used molecular dynamics simulations to illustrate the chemistry at the Cu/silica abrasive interface and Cu atom removal mechanism during the Cu CMP process. Our results indicate that H2O easily chemically adsorbs on the Cu surface, and H2O2 can dissociate into hydroxyl radicals, forming Cu-OH. Besides, the OH-terminated silica surface can chemically interact with the Cu substrate, leading to the formation of Cu-OH on the Cu substrate. During the CMP process, Cu atoms on the substrate are effectively removed due to the mechanical sliding process-induced chemical reactions, including mainly three removal pathways: shear-induced glycine-adsorbed Cu atom removal process, shear-induced OH-adsorbed Cu atom removal process, and shear-induced Cu atom removal process due to the formation of interfacial Cu-O-Si bridge bonds. These results provide atomistic insights into the chemical reactions under mechanical effects in the Cu CMP process, thus helping the slurry design and process parameter optimization.

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