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다차원 탄소재료 연구단
다차원 탄소재료 연구단
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Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

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Title
Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate
Author(s)
Ziwei Xu; Zhao G.; Lu Qiu; Zhang X.; Qiao G.; Feng Ding
Publication Date
2020-03
Journal
NPJ COMPUTATIONAL MATERIALS, v.6, no.1, pp.14 -
Publisher
NATURE PUBLISHING GROUP
Abstract
© 2020, The Author(s).Copper foil is the most promising catalyst for the synthesis of large-area, high-quality monolayer graphene. Experimentally, it has been found that the Cu substrate is semi-molten at graphene growth temperatures. In this study, based on a self-developed C–Cu empirical potential and density functional theory (DFT) methods, we performed systematic molecular dynamics simulations to explore the stability of graphene nanostructures, i.e., carbon nanoclusters and graphene nanoribbons, on semi-molten Cu substrates. Many atomic details observed in the classical MD simulations agree well with those seen in DFT-MD simulations, confirming the high accuracy of the C–Cu potential. Depending on the size of the graphene island, two different sunken-modes are observed: (i) graphene island sinks into the first layer of the metal substrate and (ii) many metal atoms surround the graphene island. Further study reveals that the sinking graphene leads to the unidirectional alignment and seamless stitching of the graphene islands, which explains the growth of large single-crystal graphene on Cu foil. This study deepens our physical insights into the CVD growth of graphene on semi-molten Cu substrate with multiple experimental mysteries well explained and provides theoretic references for the controlled synthesis of large-area single-crystalline monolayer graphene
URI
https://pr.ibs.re.kr/handle/8788114/7167
ISSN
2057-3960
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
Files in This Item:
09 s41524-020-0281-1.pdfDownload

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