Electronic and mechanical properties of Nitrogen doped (6,1) single walled carbon nanotube (SWCNT)from first-principles DFT and Molecular Dynamics approach

TL;DR

This study investigates how nitrogen doping affects the electronic and mechanical properties of (6,1) single-walled carbon nanotubes using first-principles DFT and molecular dynamics simulations, revealing enhanced tensile stress and property variations.

Contribution

It provides new insights into the effects of nitrogen doping patterns and concentrations on SWCNT properties using combined first-principles and MD approaches.

Findings

Nitrogen doping increases tensile stress by 55% in SWCNTs.

Electronic properties vary with doping pattern and number of N atoms.

Young's modulus remains nearly unchanged across doping configurations.

Abstract

In this paper, we have analysed the electronic and mechanical properties of Nitrogen(N) doped (6,1) SWCNTs based on first-principles and Molecular dynamic (MD) simulation. A schematic N-doping on SWCNT was performed along zigzag(zz) and armchair(ac) direction. Armchair doping is considered parallel to the tube axis while the zigzag is along the cross-section perpendicular to the tube axis. In doping pattern (both zz and ac) we have observed the variation in electronic properties for even number of N-doping and odd number of N-doping. To study the mechanical properties we have adopted ab-initio MD-simulations. We report the dependence of the tensile response of the tube on the dopant concentration and doping pattern. The single N-doped system shows enhanced tensile stress by 55% as compared to the pristine SWCNT. While the variation of young's modulus for all N-doped systems are almost invariant.