A first principles study of the optical properties of BxCy single wall nanotubes

The optical properties of small radius (< 1 nm) single wall carbon nanotubes (SWCNTs) alloyed with boron were examined using relaxed C-C bond length ab initio calculations in the long wavelength limit. The magnitude of the static dielectric constant essentially depends on the B concentration as well as the direction of polarization. The maximum value of the absorption coefficient is shown to strongly depend on the concentration of B in a non-linear way with a minimum at a critical concentration of 0.40 for both the parallel polarization and the un-polarized cases and of 0.29 for perpendicular polarization of the electromagnetic field. The peak of the loss function in parallel polarization and unpolarized cases shifts to a lower frequency with increasing concentration up to 50% but then shifts to a higher frequency. The non-linear fits to the plasma resonance frequency variation with B concentration indicate the existence of a unique minimum. All these factors may shed light on the nature of collective excitations in B-alloyed SWCNTs. (c) 2007 Elsevier Ltd. All rights reserved.