1. A simple tight-binding model for typical graphyne structures.
- Author
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Liu, Zhe, Yu, Guodong, Yao, Haibo, Liu, Lei, Jiang, Liwei, and Zheng, Yisong
- Subjects
- *
DENSITY functional theory , *DIRAC function , *GRAPHENE , *SYMMETRY , *BRILLOUIN zones - Abstract
A π-electronic tight-binding (TB) model with, at most, three independent parameters is found to well fit the density functional theory results about the dispersions of the conduction and valence bands of α-, β-, γ- and (6,6,12)-graphyne. By means of such a toy model, the electron–hole symmetry in these graphynes is demonstrated. An explicit expression of the dispersion relation of α-graphyne is obtained. The position of the Dirac point on a particular Γ–M line in the Brillouin zone of β-graphyne is analytically determined. The absence of Dirac cones in γ-graphyne is intuitively explained. Based on these interesting results, it is believed that this TB model provides a simple but effective theoretical approach for further study of the electronic and transport properties of these typical graphynes. [ABSTRACT FROM AUTHOR]
- Published
- 2012
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