Effects of phosphorus-doping upon the electronic structures of single wall carbon nanotubes

TL;DR

This study uses first-principles calculations to explore how phosphorus doping affects the electronic properties and structure of single-wall carbon nanotubes, revealing their potential as N-type semiconductors.

Contribution

It provides a detailed analysis of phosphorus doping effects on SWCNTs' formation energy, electronic structure, and impurity levels using DFT methods.

Findings

P-doping increases formation energy with diameter

P-doped SWCNTs are N-type semiconductors

Impurity level depends on C-P-C bond angle

Abstract

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are calculated. It is found that the formation energy of the P-doped single carbon nanotubes increases with diameters; the total energy of carbon nanotubes with the same diameter decreases as the doping rate increases. The effects of impurity position on the im-purity level are discussed. It illustrates that the position of the impurity level may depend on the C-P-C bond angle. According to the above results, it is feasible to substitute a carbon atom with a phosphorus atom in SWCNT. It is also found that P-doped carbon nanotubes are N type semiconductor.