Dirac cones and highly anisotropic electronic structure of super-graphyne

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• 作者：Bo Yang ; Hongcai Zhou ; Xiaoming Zhang ; Xiaobiao Liu ; Mingwen Zhao ; ^{zmw@sdu.edu.cn}
• 刊名：Carbon
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：113
• 期：Complete
• 页码：40-45
• 全文大小：1849 K
• 卷排序：113

文摘

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 with a highly anisotropic band structure in the reciprocal space. Along the Г-X direction, there is a Dirac cone centered at the X point with the Fermi velocity higher than that in graphene, while the bands are nearly dispersionless along the X-P direction, featured by node line Dirac semimetals. Additionally, electron spin-polarization is predicted on the bared (001) surface of super-graphyne, which preserves the semi-metallic properties. These interesting results not only enrich the 3D allotropes of the carbon family but could also find applications in electronic devices.