Analytical Model of CVD Growth of Graphene on Cu(111) Surface

Although the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleat...

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Bibliographic Details
Published in:Nanomaterials (Basel, Switzerland) Switzerland), 2022-08, Vol.12 (17), p.2963
Main Authors: Popov, Ilya, Bügel, Patrick, Kozlowska, Mariana, Fink, Karin, Studt, Felix, Sharapa, Dmitry I.
Format: Article
Language:English
Subjects:
Analysis
analytical model
Approximation
Atoms & subatomic particles
Carbon
Chemical vapor deposition
Decomposition
Graphene
graphene growth
Graphite
Kinetics
lattice gas model
Mathematical models
Nucleation
nucleation kinetics
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Summary:Although the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleation and growth on Cu(111) surfaces based on the combination of kinetic nucleation theory and the DFT simulations of elementary steps. In the framework of the proposed model, the mechanism of graphene nucleation is analyzed with particular emphasis on the roles played by the two main feeding species, C and C2. Our analysis reveals unexpected patterns of graphene growth, not typical for classical nucleation theories. In addition, we show that the proposed theory allows for the reproduction of the experimentally observed characteristics of polycrystalline graphene samples in the most computationally efficient way.
ISSN:2079-4991
2079-4991
DOI:10.3390/nano12172963