We have studied the effect of impurity on electronic properties of single-walled carbon nanotubes using Density Functional Theory. Electronic band structures and density of states of (4, 4) and (7, 0) carbon nanotubes in the presence of different amount of B and N impurities were calculated. It was found that these impurities have significant effect on the conductivity of carbon nanotubes. The metallic (4, 4) nanotube remains to be metallic after doping with B and N. The electronic properties of small gap semiconducting (7, 0) tube can extensively change in the presence of impurity. Our results indicate that B-doped and N-doped (7, 0) carbon nanotubes can be p-type and n-type semiconductors, respectively.
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Jalili, S., Jafari, M. & Habibian, J. Effect of impurity on electronic properties of carbon nanotubes. JICS 5, 641–645 (2008). https://doi.org/10.1007/BF03246145
- Carbon nanotube
- Density Functional Theory