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

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.

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