Effects of various defects on the electronic properties of single-walled carbon nanotubes： A first principle study  

作　　者：Qing-Xiao Zhou Chao-Yang Wang Zhi-Bing Fu Yong-Jian Tang Hong Zhang 

机构地区：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610065, China [2]Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China [3]Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

出　　处：《Frontiers of physics》2014年第2期200-209,共10页物理学前沿（英文版）

基　　金：This work was supported by the Na- tional Natural Science Foundation of China （Grant Nos. 11074176, 10976019 and 51101141）, the Research Fund for the Doctoral Pro- gram of Higher Education of China （Grant No. 20100181110080）, and the Research Found from Science and Technology on Plasma Physics Laboratory （Grant No. 9140C680502C68254）.

摘　　要：The geometries,formationenergies and electronic band structures of （8, 0） and （14, 0） singlewailed carbon nanotubes （SWCNTs） with various defects, inehlding vaeaney, Stone-Wales defect, and octagon pentagon pair defect, have been investigated within the framework of the density- huictional theory （DFT）, and the influence of the concentration within the same style of deflect on the physical and chenfical properties of SWCNTs is also studied. The results suggest that the existeilcc of vacancy and octagon-pentagon pair deflect both reduce the band gap, whereas the SW- defect induces a band gap opening in CNTs. More int, erestingly, the band gaps of （8, 0） and （14, 0） SWCNTs eonfigurations with two octagon pentagon pair defect presents 0.517 eV and 0.163/eV, which arc a little smaller than the perfectt CNTs. Furthermore, with the concentration of defects increasing, there is a decreasing of band ga.p making the two types of SWCNTs change from a semiconductor to a metallic conductor.The geometries,formationenergies and electronic band structures of （8, 0） and （14, 0） singlewailed carbon nanotubes （SWCNTs） with various defects, inehlding vaeaney, Stone-Wales defect, and octagon pentagon pair defect, have been investigated within the framework of the density- huictional theory （DFT）, and the influence of the concentration within the same style of deflect on the physical and chenfical properties of SWCNTs is also studied. The results suggest that the existeilcc of vacancy and octagon-pentagon pair deflect both reduce the band gap, whereas the SW- defect induces a band gap opening in CNTs. More int, erestingly, the band gaps of （8, 0） and （14, 0） SWCNTs eonfigurations with two octagon pentagon pair defect presents 0.517 eV and 0.163/eV, which arc a little smaller than the perfectt CNTs. Furthermore, with the concentration of defects increasing, there is a decreasing of band ga.p making the two types of SWCNTs change from a semiconductor to a metallic conductor.

关 键 词：carbon nanotube density functional theory DEFECT electronic structure 

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