Chemical vapor deposition is an affordable method for producing high-quality graphene. Microscopic defects in graphene grown on copper substrates, such as five- and seven-membered rings, degrade the quality of graphene. Therefore, it is essential to study the growth process and factors affecting the quality of graphene on copper surfaces. In this study, first-principles calculations based on density functional theory show that the four-step dehydrogenation reaction of methane is endothermic, with the energy barrier for the last dehydrogenation step being relatively high. Additionally, CH forms dimers on the copper surface with a lower energy barrier and trimers with a higher energy barrier, indicating that carbon dimers are the primary precursor species for graphene growth in the early stages. Subsequently, in molecular dynamics simulations, the analytical bond-order potential based on quantum mechanics is employed. The results reveal that the growth of graphene on the copper surface involves the diffusion and gradual nucleation of carbon dimers in the early stages, the gradual enlargement of graphene domains in the intermediate stages, and the gradual merging of graphene domain boundaries in the later stages. Moreover, the growth of graphene on the copper substrate follows a self-limiting growth mode. Increasing the deposition interval of carbon atoms and reducing the carbon atom deposition velocity contribute to enhancing the quality of graphene grown on the copper substrate.
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July 2024
Research Article|
June 05 2024
Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate
Qihang Li
;
Qihang Li
(Conceptualization, Methodology, Writing – original draft, Writing – review & editing)
1
School of Energy and Power Engineering, Xi’an Jiaotong University
, Xi’an, Shaanxi 710049, China
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Jinping Luo
;
Jinping Luo
(Conceptualization, Methodology, Supervision)
1
School of Energy and Power Engineering, Xi’an Jiaotong University
, Xi’an, Shaanxi 710049, China
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Zaoyang Li
;
Zaoyang Li
a)
(Conceptualization, Methodology, Supervision)
1
School of Energy and Power Engineering, Xi’an Jiaotong University
, Xi’an, Shaanxi 710049, China
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Mark H. Rummeli
;
Mark H. Rummeli
(Conceptualization, Methodology, Supervision)
2
Soochow Institute for Energy and Materials Innovation, College of Energy, Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Key Laboratory of Core Technology of High Specific Energy Battery and Key Materials for Petroleum and Chemical Industry, Soochow University
, Suzhou 215006, China
3
Institute of Environmental Technology (IET), Centre for Energy and Environmental Technologies (CEET), VSB—Technical University of Ostrava
, 17. Listopadu 15, 708 33 Ostrava, Czech Republic
4
Institute for Materials Chemistry, IFW Dresden
, 20 Helmholtz Strasse, Dresden 01069, Germany
5
Centre of Polymer and Carbon Materials, Polish Academy of Sciences
, M. Curie-Sklodowskiej 34, Zabrze 41-819, Poland
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Vac. Sci. Technol. A 42, 042202 (2024)
Article history
Received:
April 06 2024
Accepted:
May 15 2024
Citation
Qihang Li, Jinping Luo, Zaoyang Li, Mark H. Rummeli, Lijun Liu; Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate. J. Vac. Sci. Technol. A 1 July 2024; 42 (4): 042202. https://doi.org/10.1116/6.0003667
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