Investigating electronic and structural properties of nitrogen-doped silicon carbide nanotubes through density functional calculations of chemical shielding parameters

Abstract

We performed density functional (DFT) calculations to investigate the properties of nitrogen-doped (N-doped) models of silicon carbide nanotubes (SiCNTs). To this end, we optimized the structures of representative zigzag and armchair SiCNTs and then calculated chemical shielding (CS) parameters for the Si-29, N-15 and C-13 atoms. Our results indicated that the influence of N-doping in zigzag nanotube is more significant than that in armchair nanotube, which is achieved near the N-doped atom. The effect of N-doping on the structure is more obvious in the wider SiCNTs than the narrower ones. Moreover, N-doping of Si atom causes more changes to the SiCNTs than N-doping of C atom. The N atom can function as a good electron donor in the N-doped SiCNTs where the C atom is doped by the N atom.