Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study
Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study
Qing-Xiao Zhou1,2, Chao-Yang Wang2, Zhi-Bing Fu2, Yong-Jian Tang2, Hong Zhang1,3()
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
The geometries, formation energies and electronic band structures of (8, 0) and (14, 0) single-walled carbon nanotubes (SWCNTs) with various defects, including vacancy, Stone–Wales defect, and octagon–pentagon pair defect, have been investigated within the framework of the density-functional theory (DFT), and the influence of the concentration within the same style of defect on the physical and chemical properties of SWCNTs is also studied. The results suggest that the existence of vacancy and octagon–pentagon pair defect both reduce the band gap, whereas the SW-defect induces a band gap opening in CNTs. More interestingly, the band gaps of (8, 0) and (14, 0) SWCNTs configurations with two octagon–pentagon pair defect presents 0.517 eV and 0.163 eV, which are a little smaller than the perfect CNTs. Furthermore, with the concentration of defects increasing, there is a decreasing of band gap making the two types of SWCNTs change from a semiconductor to a metallic conductor.
. Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study[J]. Frontiers of Physics, 2014, 9(2): 200-209.
Qing-Xiao Zhou, Chao-Yang Wang, Zhi-Bing Fu, Yong-Jian Tang, Hong Zhang. Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study. Front. Phys. , 2014, 9(2): 200-209.
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