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Research Article

Substrate screening for superclean graphene growth using first-principles calculations

Zhihao Li1,2, Xiucai Sun2,3, Xiaoli Sun2, Wan-Jian Yin1,2( ), Zhongfan Liu2,3( )
College of Energy, Soochow Institute for Energy and Materials InnovationS (SIEMIS), and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006, China
Graphene Basic Science Research Center, Beijing Graphene Institute (BGI), Beijing 100095, China
Center for Nanochemistry, Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Science, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
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Graphical Abstract

Improving the surface cleanliness and overall quality of finished product prepared by chemical vapor deposition (CVD) graphene growth are issues that researchers have striven to understand and address. Understanding the fundamental mechanism associated with contaminant generation and developing corresponding means of suppression are practically significant for improving graphene quality.

Abstract

Suppressing the formation of amorphous surface carbon and contaminants during the preparation of graphene by chemical vapor deposition remains an ongoing issue. Herein, we analyzed how substrate characteristics affect graphene quality by simulating margin extension, the nucleation process, and defect pegging configurations on mono-crystalline oriented metal substrates with the aim of enhancing graphene cleanliness. Defect formation energy and nucleation potential, which are indirect substrate–graphene interaction features, were found to appropriately evaluate graphene quality. The crystallographic orientation of the metal substrate was discovered to be critical for producing superclean graphene. A low graphene defect density and high nucleation rate on the Cu (100) facet guarantee growth of high-quality graphene, especially in terms of suppressing the formation of amorphous carbon. In addition, rapid kink growth and self-healing on the Cu (100) facet facilitate rapid graphene synthesis, which is also promoted by rapid kink splicing and margin self-repair on this facet. This study provides theoretical insight useful for the synthesis of superclean graphene.

Keywords

superclean graphenedefectsnucleationmetal substratesdensity functional theory calculations

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Nano Research
Volume 17 Issue 4,
April 2024
Pages 2216-2222
DOI: 10.1007/s12274-023-6193-x
Cite this article:
Li Z, Sun X, Sun X, et al. Substrate screening for superclean graphene growth using first-principles calculations. Nano Research, 2024, 17(4): 2216-2222. https://doi.org/10.1007/s12274-023-6193-x
Topics:
Graphene

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Received: 06 June 2023
Revised: 04 September 2023
Accepted: 12 September 2023
Published: 09 November 2023
© Tsinghua University Press 2023
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