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Substrate screening for superclean graphene growth using first-principles calculations

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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.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (NSFC, Nos. T2188101, 52021006, and 52072042), the National Natural Science Foundation Youth Fund (Nos. 22105006 and 52202033), Beijing National Laboratory for Molecular Science (No. BNLMS-CXTD-202001), the National Key R&D Program of China (No. 2018YFA0703502), and the Beijing Municipal Science & Technology Commission (Nos. Z191100000819005, Z191100000819007, and Z201100008720005).

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Authors and Affiliations

  1. 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

    Zhihao Li & Wan-Jian Yin

  2. Graphene Basic Science Research Center, Beijing Graphene Institute (BGI), Beijing, 100095, China

    Zhihao Li, Xiucai Sun, Xiaoli Sun, Wan-Jian Yin & Zhongfan Liu

  3. 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

    Xiucai Sun & Zhongfan Liu

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  1. Zhihao Li
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  2. Xiucai Sun
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  3. Xiaoli Sun
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  4. Wan-Jian Yin
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Correspondence to Wan-Jian Yin or Zhongfan Liu.

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Li, Z., Sun, X., Sun, X. et al. Substrate screening for superclean graphene growth using first-principles calculations. Nano Res. 17, 2216–2222 (2024). https://doi.org/10.1007/s12274-023-6193-x

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