Controlling optical properties of small SWCNT using new N-doping chains method: A first-principles study

This paper presents a density functional theory (DFT) study on the effect of new N-doping chains on optical spectra of the pristine single-walled carbon nanotubes (SWCNT) with chirality (3,3). The optical spectra of pristine SWCNT (3,3) and three doped models namely CN, C2N2 and C4N2 ( C2N2 and C4N2 represent the substitution of two and three linear N-zigzag chains respectively) were calculated for the parallel and perpendicular directions to the tube axis polarizations and the results show a clear evidence of anisotropicity in the optical properties which is attractive for applications in optical linear polarizers. We investigate also the effect of N-doping on the optical properties like dielectric function, absorption and extinction coefficients, reflectivity, conductivity and energy loss function, and the results show that the new N-doping method used in this study presents an effective tool for tuning the optical properties of SWCNTs as per the requirements while fabricating an optical device based on SWCNT for a variety of technological applications.

Automated summary

This paper presents a density functional theory (DFT) study on the effect of new N-doping chains on the optical spectra of pristine single-walled carbon nanotubes (SWCNT) with chirality (3,3). The results demonstrate the anisotropy in optical properties, especially for applications in optical linear polarizers. The study also shows that the N-doping method used here is an effective tool for tuning the optical properties of SWCNTs for various technological applications.