Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface

Yuuichi Orimoto, Kohei Otsuka, Kazuma Yagyu, Hiroshi Tochihara, Takayuki Suzuki, Yuriko Aoki

研究成果: ジャーナルへの寄稿記事

1 引用 (Scopus)

抄録

Cu atom penetration through a defect in zero-layer graphene (ZLG) epitaxially grown on an SiC substrate was theoretically investigated, using density functional theory calculations, as a possible mechanism for pure single-layer graphene formation by Cu intercalation on an SiC surface. Our model calculation predicted that a Cu monolayer formed by Cu intercalation causes a lift of the graphene surface of about 0.2 nm, which supports our previous experimental observation. Our calculations on Cu intercalation through a graphene defect implied the possibility that a transition of the defect shape from a 5-8-5 to a double-vacancy model causes the timing of the passage of the Cu atom through the ZLG surface to reduce the potential barrier for the penetration. In addition, it was found that the SiC substrate stabilizes the Cu atom after penetration via an Si-Cu interaction. Furthermore, a preceding intercalated Cu atom was found to be capable of facilitating subsequent Cu penetration by suppressing its inverse reaction and cooperatively stabilizing newly intercalated Cu atoms via both Cu-Cu and Si-Cu interactions. This conclusion supports the possibility that deposited Cu atoms on the ZLG can subsequently pass through defects in order to be energetically stabilized.

元の言語英語
ページ(範囲)7294-7302
ページ数9
ジャーナルJournal of Physical Chemistry C
121
発行部数13
DOI
出版物ステータス出版済み - 4 6 2017

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Graphite
Intercalation
intercalation
Graphene
graphene
Atoms
Defects
defects
penetration
atoms
causes
Substrates
Vacancies
Density functional theory
Monolayers
time measurement
interactions
density functional theory

All Science Journal Classification (ASJC) codes

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

これを引用

Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface. / Orimoto, Yuuichi; Otsuka, Kohei; Yagyu, Kazuma; Tochihara, Hiroshi; Suzuki, Takayuki; Aoki, Yuriko.

:: Journal of Physical Chemistry C, 巻 121, 番号 13, 06.04.2017, p. 7294-7302.

研究成果: ジャーナルへの寄稿記事

Orimoto, Yuuichi ; Otsuka, Kohei ; Yagyu, Kazuma ; Tochihara, Hiroshi ; Suzuki, Takayuki ; Aoki, Yuriko. / Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface. :: Journal of Physical Chemistry C. 2017 ; 巻 121, 番号 13. pp. 7294-7302.
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abstract = "Cu atom penetration through a defect in zero-layer graphene (ZLG) epitaxially grown on an SiC substrate was theoretically investigated, using density functional theory calculations, as a possible mechanism for pure single-layer graphene formation by Cu intercalation on an SiC surface. Our model calculation predicted that a Cu monolayer formed by Cu intercalation causes a lift of the graphene surface of about 0.2 nm, which supports our previous experimental observation. Our calculations on Cu intercalation through a graphene defect implied the possibility that a transition of the defect shape from a 5-8-5 to a double-vacancy model causes the timing of the passage of the Cu atom through the ZLG surface to reduce the potential barrier for the penetration. In addition, it was found that the SiC substrate stabilizes the Cu atom after penetration via an Si-Cu interaction. Furthermore, a preceding intercalated Cu atom was found to be capable of facilitating subsequent Cu penetration by suppressing its inverse reaction and cooperatively stabilizing newly intercalated Cu atoms via both Cu-Cu and Si-Cu interactions. This conclusion supports the possibility that deposited Cu atoms on the ZLG can subsequently pass through defects in order to be energetically stabilized.",
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AU - Suzuki, Takayuki

AU - Aoki, Yuriko

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