The roles of π electrons in the electronic structures and optical properties of graphyne |
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Authors: | XiuJie He Jie Tan HongXia Bu HongYu Zhang MingWen Zhao |
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Institution: | 1. School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China
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Abstract: | The electronic structures and optical properties of graphyne consisting of sp-and sp 2-hybridized carbon atoms are studied using first-principles calculations.A tight-binding model of the 2p z orbitals are proposed to describe the electronic bands near the Fermi level.The results show that the natural band gap of graphyne originates from the inhomogeneous bindings between differently-hybridized carbon atoms.The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne. |
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Keywords: | graphyne electronic structure tight-binding model first-principles calculation |
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