摘要
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.
The electronic structures and optical properties of graphyne consisting of sp- and sp2-hybridized carbon atoms are studied using first-principles calculations. A tight-binding model of the 2pz 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 π 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.
基金
supported by the National Basic Research Program of China(2012CB932302)
the National Natural Science Foundation of China(10974119)
the Natural Science Fund for Distinguished Young Scholars of Shandong Province(JQ201001)
