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Research Article

Theoretical investigations on the growth of graphene by oxygen-assisted chemical vapor deposition

Xiaoli Sun1, Chaojie Yu1,2, Yujia Yang1, Zhihao Li3, Jianjian Shi4( ), Wanjian Yin1,3( ), Zhongfan Liu1,5( )
Beijing Graphene Institute (BGI), Beijing 100095, China
School of Physics and Electronics, Shandong Normal University, Jinan 250014, China
College of Energy, Soochow Institute for Energy and Materials Innovations, Light Industry Institute of Electrochemical Power Sources, SUDA-BGI Collaborative Innovation Center, Soochow University, Suzhou 215006, China
School of Electronic Engineering, Chengdu Technological University, Chengdu 611730, China
Center for Nanochemistry, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
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Graphical Abstract

Cu substrate oxidation affects carbon source cracking, nucleation barriers, crystal nucleus growth, and defect repair. OCu can reduce the energy change in the dehydrogenation process, making it simpler. The O adsorbed on graphene or Cu substrate can promote defect repair and edge growth.

Abstract

Recently, graphene has drawn considerable attention in the field of electronics, owing to its favorable conductivity and high carrier mobility. Crucial to the industrialization of graphene is its high-quality microfabrication via chemical vapor deposition. However, many problems remain in its preparation, such as the not fully understood cracking mechanism of the carbon source, the mechanism of its substrate oxidation, and insufficient defect repair theory. To help close this capability gap, this study leverages density functional theory to explore the role of O in graphene growth. The effects of Cu substrate oxidation on carbon source cracking, nucleation barriers, crystal nucleus growth, and defect repairs are discussed. OCu was found to reduce energy change during dehydrogenation, rendering the process easier. Moreover, the adsorbed O in graphene or its Cu substrate can promote defect repair and edge growth.

Keywords

density functional theoryoxygen-assisted graphene growthchemical vapor depositionCu substrate

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Nano Research
Volume 17 Issue 6,
June 2024
Pages 4645-4650
DOI: 10.1007/s12274-024-6452-5
Cite this article:
Sun X, Yu C, Yang Y, et al. Theoretical investigations on the growth of graphene by oxygen-assisted chemical vapor deposition. Nano Research, 2024, 17(6): 4645-4650. https://doi.org/10.1007/s12274-024-6452-5
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Received: 10 November 2023
Revised: 24 December 2023
Accepted: 25 December 2023
Published: 07 February 2024
© Tsinghua University Press 2024
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