Trigraphene and its Derivates: A Novel Carbon Allotrope. (24th September 2018)

• Record Type: Journal Article
• Authors: Kang, Baotao; Yuan, Yuan; Wu, Si; Ai, Hongqi; Kang, Sunwoo; Lee, Jin Yong
• Is Part Of: Bulletin of the Korean Chemical Society. Volume 39:Number 11(2018)
• Page Start: 1279
• Page End: 1282
• Publication Date: 2018-09-24
• Subjects: DFT -- Carbon materials -- Semiconductor; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/bkcs.11588
• Languages: English
• ISSNs: 0253-2964

Abstract

Abstract : A new family of all‐carbon structures is proposed via substituting the sp 2 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. Abstract :