The effects of nitrogen substitutional doping in Stone-Wales defect upon the electronic structure and the optical properties of single-walled nanotube were simulated by using density functional theory based upon first principles. It was found that the system energy reduced and binding became more stable, and the nitrogen in Stone-Wales produced a semi-full band near to the Fermi level in which the electron effective mass varied with changing of the position of nitrogen. The absorption and the reflectivity weakened obviously and absorption and reflection peak were both red-shifted in the lower energy region. There was a distinct peak at an energy less than 11eV. The nitrogen doping and Stone-Wales defect of carbon nanotubes was expected to provide a theoretical basis for photo-electric applications.

Effects of Nitrogen in Stone-Wales Defect on the Electronic Structure and Optical Property of Single-Wall Carbon Nanotube. L.J.Zhang, H.F.Hu, Z.Y.Wang, N.T.Chen, N.Xie, B.B.Lin: Acta Physica Sinica, 2011, 60[7], 077209