Electronic and Quantum Transport Properties of Substitutionally Doped Double-Walled Carbon Nanotubes

TL;DR

This study uses first-principles calculations to explore how nitrogen and boron doping affect the electronic and quantum transport properties of double-walled carbon nanotubes, revealing doping-induced mobility gaps and transport regime transitions.

Contribution

It provides new insights into the interaction effects of doping atoms in double-walled nanotubes and demonstrates a multi-scale approach to analyze their transport properties.

Findings

Doping causes strong inter-shell electronic interactions.

Doping can induce transitions from ballistic to localized transport.

B and N doping create mobility gaps in metallic nanotubes.

Abstract

A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der Waals bond distance are found to strongly interact upon incorporation of doping atoms in the hexagonal networks. The local perturbation caused by the doping atoms extends over both shells due to a hybridization of their electronic states, yielding a reduction of the backscattering efficiency as compared with two independent single-walled nanotubes. A multi-scale approach for the study of transport properties in micrometer-long double-walled carbon nanotubes allows to demonstrate that transitions from the ballistic to the localized regime can occur depending on the type of doping and the energy of the charge carrier. These results shed light on the quantum mechanism by which B and N doping represent an efficient method to create mobility gaps in metallic concentric carbon nanotubes.