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.
| Original language | English |
|---|---|
| Pages (from-to) | 7294-7302 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - Apr 6 2017 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
Cite this
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.
In: Journal of Physical Chemistry C, Vol. 121, No. 13, 06.04.2017, p. 7294-7302.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface
AU - Orimoto, Yuuichi
AU - Otsuka, Kohei
AU - Yagyu, Kazuma
AU - Tochihara, Hiroshi
AU - Suzuki, Takayuki
AU - Aoki, Yuriko
PY - 2017/4/6
Y1 - 2017/4/6
N2 - 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.
AB - 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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U2 - 10.1021/acs.jpcc.7b00314
DO - 10.1021/acs.jpcc.7b00314
M3 - Article
VL - 121
SP - 7294
EP - 7302
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 13
ER -