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Bulletin of the Korean Chemical Society
Article

Trigraphene and its Derivates: A Novel Carbon Allotrope

Baotao Kang

Corresponding Author

E-mail address: chm_kangbt@ujn.edu.cn

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China

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Yuan Yuan

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China

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Si Wu

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China

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Hongqi Ai

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China

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Sunwoo Kang

Corresponding Author

E-mail address: sunwoo.kang@samsung.com

Display Research Center, Samsung Display Co., Yongin, South Korea

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Jin Yong Lee

Corresponding Author

E-mail address: jinylee@skku.edu

School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, China

Department of Chemistry, Sungkyunkwan University, Suwon 16419, South Korea

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First published: 24 September 2018
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Abstract

A new family of all‐carbon structures is proposed via substituting the sp2 carbon atom in graphene and graphyne with carbon trigons. Owing to the existence of carbon trigons, these porous carbon allotropes are named as trigraphene and trigraphyne. The calculations of geometrical, vibrational, and energetic properties by density functional theory reveal that all these structures are metastable and dynamically stable. It is further disclosed from the electronic band structures that trigraphene and α‐trigraphyne are metal, while β‐trigraphyne and γ‐trigraphyne are semiconductor with indirect band gaps of 0.33 and 0.52 eV, respectively. Our results suggest a strategy to design new carbon materials with desired properties, and these all‐carbon materials would have many interesting applications once obtained.