Abstract
Density functional theory was utilized to simulate the electronic band structure and optical spectra of double walled (4, 4) @ (8, 8) carbon nanotubes. The dielectric constants and dielectric function were calculated for the perpendicular and parallel to the tube axis polarizations. The output indicates that for the DWCNTs, the effect of the 2pz orbitals overlapping on the static refractive index in the parallel to the tube axis polarization outweighs that of the perpendicular to the tube axis polarization. The real part of the dielectric functions shows that for the z polarization of DWCNTs (4, 4) @ (8, 8), the optical refraction (n) for the most of the allowed energies is higher compare to the n of the SWCNTs (4, 4) and SWCNTs (8, 8). E11(eV), E22(eV), E12(eV) and E21(eV) optical band gap of DWCNTs (4, 4) @ (8, 8) are equal to 1.41 eV, 1.92 eV, 1.47 eV and 0.12 eV respectively. The first optical absorption’s maximum of the SWCNTs (4, 4) and SWCNTs (8, 8) also happens at 2.1 eV and 1.2 eV respectively for the x and y polarization.
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