Useful vacancies in Single Wall Carbon Nanotubes

TL;DR

This study investigates how vacancy defects affect the electronic and structural properties of zigzag and armchair single-wall carbon nanotubes using DFT and Molecular Dynamics, revealing long-range interactions in armchair types and the impact on energy gaps.

Contribution

It provides new insights into the interaction range of vacancies and their influence on electronic properties in different SWCNT chiralities.

Findings

Vacancy defects interact at long ranges in armchair SWCNTs.

The local energy gap decreases as vacancy density increases.

Structural and electronic property changes depend on nanotube chirality.

Abstract

The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory (DFT) and a Molecular Dynamics method. It is found that the vacancy defects interact at long ranges in armchair SWCNTs unlike the short-range interaction in zigzag SWCNTs. The density of states for different vacancy densities shows that the local energy gap shrinks with the vacancy density increase. This and other results of the investigation provide insight into understanding the relation between the local deformation of a defective nanotube and its measurable electronic properties.