A comparative study of optical properties of C3N and CN 3 systems through density functional theory (DFT)
Journal
International Journal of Nanoscience
Journal Volume
10
Journal Issue
1-2
Pages
361-365
Date Issued
2011
Author(s)
Abstract
The optical properties of (8,0) single wall carbon nanotubes (SWCNTs) alloyed with nitrogen ( N ) are computed using ab initio density functional theory (DFT). Both the real as well as imaginary dielectric constant in the long wavelength limit depends essentially on the nature of electromagnetic field. It is observed that for CN 3 systems, the reflectivity vanishes at 3.45, 6.95, and 8.20 eV, respectively for parallel, perpendicular polarization, and unpolarized light with incidence (1,0,0), while for C 3 N the vanishing reflectivity occurs only for parallel polarization at 8.05 eV. Although the magnitude of the significant peaks of loss function of CN 3 systems are comparable to C 3 N in perpendicular and unpolarized situation, however, they are significantly one order of magnitude higher in CN 3 for parallel polarization.
Type
conference paper