TY - JOUR
T1 - Atomic vacancy defects in the electronic properties of semi-metallic carbon nanotubes
AU - Zeng, Hui
AU - Zhao, Jun
AU - Hu, Huifang
AU - Leburton, Jean Pierre
N1 - Funding Information:
The authors thank Professor A. Bezryadin, Dr. J. W. Wei, and Dr. T. Markussen for helpful discussion. We also thank Marcelo A. Kuroda for technical assistance in the MAC OS X Turing cluster. This work is financially supported by Natural Science Foundation of China (Grant No. 11047176 and No. 90923014) and the Research Foundation of Education Bureau of Hubei Province of China (Grant No. B20101303).
PY - 2011/4/15
Y1 - 2011/4/15
N2 - We investigate the electronic properties of semimetallic (12,0) carbon nanotubes in the presence of a variety of monovacancy, divacancy, and hexavacancy defects, by using first principle density functional theory combined with nonequilibrium Green's function technique. We show that defect states related to the vacancies hybridize with the extended states of the nanotubes to modify the band edge, and change the energy gap. As a consequence, the nanotube conductance is not a monotonic function of the defect size and geometry. Paradoxically, tetravacancy and hexavacancy nanotubes have higher conductance than divacancy nanotubes, which is due to the presence of midgap states originating from the defect, thereby enhancing the conductance.
AB - We investigate the electronic properties of semimetallic (12,0) carbon nanotubes in the presence of a variety of monovacancy, divacancy, and hexavacancy defects, by using first principle density functional theory combined with nonequilibrium Green's function technique. We show that defect states related to the vacancies hybridize with the extended states of the nanotubes to modify the band edge, and change the energy gap. As a consequence, the nanotube conductance is not a monotonic function of the defect size and geometry. Paradoxically, tetravacancy and hexavacancy nanotubes have higher conductance than divacancy nanotubes, which is due to the presence of midgap states originating from the defect, thereby enhancing the conductance.
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U2 - 10.1063/1.3573782
DO - 10.1063/1.3573782
M3 - Article
AN - SCOPUS:79955714861
VL - 109
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 083716
ER -