Synthesis, electronic structure, and Raman scattering of phosphorous-doped single-wall carbon nanotubes

Abstract

Substitutional phosphorous doping in single-wall carbon nanotubes (SWNTs) is investigated by density functional theory and resonance Raman spectroscopy. Electronic structure calculations predict charge localization on the phosphorus atom, which is also responsible of generating non-dispersive valence and conduction bands close to the Fermi level. Analysis of electron and phonon renormalization in the double-resonance Raman process confirms the different nature of the phosphorous donor doping (localized) when compared to nitrogen substitutional doping (non-localized) in SWNTs.