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N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a
Y T Singh1, P K Patra2, K O Obodo3
1Department of Physics, North-Eastern Hill University, Shillong, Meghalaya, 793 022, India; Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl, 796 001, India.
Abstract:
In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6,1) single walled carbon nanotube (SWCNT) is analysed based on the first principles density functional theory (DFT) and Molecular dynamic (MD) calculation. A systematic N-doping on SWCNT was performed along zigzag (zz) and armchair (ac) direction, where the armchair doping is parallel to tube axis while zigzag is along the cross-section perpendicular to tube axis. The zz and ac doping resulted in variations in the electronic properties of the even and odd number of N-dopant atoms. To evaluate the mechanical properties, ab - initio MD-simulations was carried out. We found a dependence of the tensile response of the tube on the dopant concentration and doping pattern. Single N-doped system show enhanced tensile stress by 55% as compared to the pristine SWCNT with marginal changes in the young's modulus for all N-doped systems.
