Optical absorption in small BN and C nanotubes

Abstract

We present a theoretical study of the optical absorption spectrum of small boron‐nitride and carbon nanotubes using time‐dependent density‐functional theory and the random phase approximation. Both for C and BN tubes, the absorption of light polarized perpendicular to the tube‐axis is strongly suppressed due to local field effects. Since BN‐tubes are wide band‐gap insulators, they only absorb in the ultra‐violet energy regime, independently of chirality and diameter. In comparison with the spectra of the single C and BN‐sheets, the tubes display additional fine‐structure which stems from the (quasi‐) one‐dimensionality of the tubes and sensitively depends on the chirality and tube diameter. This fine structure can provide additional information for the assignment of tube indices in high resolution optical absorption spectroscopy.