Dielectric susceptibility of phosphorus- doped carbon nanotubes: A first principle study

The optical properties of phosphorus- doped carbon nanotubes (n, 0) (n=4, 6) were simulated using the combination of density functional theory and Non-Equilibrium Green function methods as implemented in SIESTA code. It was found that replacing carbon atoms by phosphorus eventuates in reduction of real part of optical susceptibility and the statics refractive index. Moreover, perfect and doped CNTs (4, 0) suggested to have higher susceptibility due to curvature effects.

Keywords:

carbon nanotubes , phosphorus , dopant , optical susceptibility