A first principles study of the optical properties of B xC y single wall nanotubes

Abstract

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.