The roles of electrons in the electronic structures and optical properties of graphyne

查看全文 作　　者：HE XiuJie TAN Jie BU HongXia ZHANG HongYu ZHAO [1]MingWen

机构地区：[1]School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

出　　处：《Chinese Science Bulletin》索引2012年第57卷第23期,共6页

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) 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. 关键词：graphyne electronic structure TIGHT-BINDING model first—principles CALCULATION

相关文献

参考文献（36）
引证文献（1）
耦合文献（0）

参考文献(36)

引证文献(1)

互联网出版许可证新出网证(渝)字10号全国400电话 - 免长途话费

The roles of electrons in the electronic structures and optical properties of graphyne

参考文献(36)

引证文献(1)

用户提示