Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales' defects: an ab-initio real space approach

TL;DR

This paper introduces an ab-initio real space method combining Linear Muffin-Tin Orbital and Recursion Techniques to study how extended Stone-Wales defects increase the metallicity of single-layer Carbon nanotubes by filling defect states near the Fermi level.

Contribution

It presents a novel, parameter-free ab-initio approach to analyze the impact of extended Stone-Wales defects on the electronic properties of Carbon nanotubes.

Findings

Defects increase the density of states at the Fermi level.

Enhanced metallicity observed with proliferation of defects.

Method applicable to zigzag and armchair nanotubes.

Abstract

We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair tubes. The methodology involves no intrinsic mean-field like assumptions or external parameter fitting. As defects proliferate, the low density of states near the Fermi levels of the pristine tubes is filled with defect states. The increase of DOS at the Fermi level leads to enhanced conduction, which indicates enhanced metallicity due to SW defects in the nanotubes.