The electronic properties of doped single walled carbon nanotubes and carbon nanotube sensors

TL;DR

This study uses ab initio calculations to explore how doping single-walled carbon nanotubes with B, Si, and N affects their electronic properties and their potential as sensors for various toxic gases.

Contribution

It provides new insights into the doping effects on CNTs' electronic structure and demonstrates their application as sensors for multiple toxic gases, including improvements with B and N doping.

Findings

Doped CNTs can detect CO, NO, Cl₂, and H₂S gases.

Doping alters the density of states and electronic properties.

B and N doping enhances gas sensing capabilities.

Abstract

We present ab initio calculations on the band structure and density of states of single wall semiconducting carbon nanotubes with high degrees (up to 25%) of B, Si and N substitution. The doping process consists of two phases: different carbon nanotubes (CNTs) for a constant doping rate and different doping rates for the zigzag (8, 0) carbon nanotube. We analyze the doping dependence of nanotubes on the doping rate and the nanotube type. Using these results, we select the zigzag (8, 0) carbon nanotube for toxic gas sensor calculation and obtain the total and partial densities of states for CNT (8, 0). We have demonstrated that the CNT (8, 0) can be used as toxic gas sensors for CO and NO molecules, and it can partially detect Cl$_2$ toxic molecules but cannot detect H$_2$S. To overcome these restrictions, we created the B and N doped CNT (8, 0) and obtained the total and partial density of states for these structures. We also showed that B and N doped CNT (8, 0) can be used as toxic gas sensors for such molecules as CO, NO, Cl$_2$ and H$_2$S.