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Graphynes consisting of sp- and sp2-hybridized carbon atoms represent two-dimensional allotropes of the carbon family with intriguing properties. Based on first-principles calculations, we propose a stable three-dimensional (3D) framework (with the space group of I41/amd) of sp- and sp2-hybridized carbon atoms termed super-graphyne. The exotic property of super-graphyne lies in the semi-metallic features...
Searching for the Dirac materials with ultrasoftness is crucial for flexible electronics applications. Based on first-principles calculations, we propose a new carbon allotrope (named as ph-graphene) with a penta-hexagonal framework, which is energetically more favorable than the penta-graphene composing surely of pentagons and some of already-synthesized carbon allotropes. Ph-graphene has an in-plane...
The Dirac cones in the electronic band structures of graphene cause exotic properties, such as Dirac fermions, but these cones are spin-degenerated. In this study, from first principles, we demonstrate that a honeycomb lattice of modified tri-s-triazine (C7N6) units has spin-polarized Dirac cones in the band structures and exhibits features of spin-gapless semiconductors (SGSs). The hybrid honeycomb...
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