Trivacancy defects and their effects on the electronic and vibrational properties of single-walled carbon nanotubes

Abstract

In this work, we focus on the effect of trivacancy defects on vibrational and electronic properties of single wall carbon nanotube (SWNT). The nonresonant Raman spectra of these nanomaterials were calculated in the framework of the bond-polarizability model combined with the spectral moment's method. The evolution of the Raman spectrum and the electronic density of states as a function of the spatial arrangement of defects in carbon nanotubes were discussed. This work provides benchmark theoretical results to understand the experimental data of defective carbon nanotubes.