Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron doping in zigzag and armchair pattern

Abstract

Herein, we have studied the electronic and mechanical properties of Boron (B) doped (6,1) SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab−initio Molecular Dynamics (MD) simulations. A systematic periodic B-doping on (6,1) SWCNT was performed along with two different patterns: armchair(along the tube axis) and zigzag (along the tube curvature). The DFT calculations showed the dependence of the electronic properties of the SWCNT on the doping pattern as well as odd and even number of doping concentration. We also found the significant variation in mechanical response of the SWCNT tube on the dopant concentrations and doping patterns. Doping with one B atom enhanced the failure stress value by 70% but the Young’s modulus value reduced by 4.57% as compared with the pristine (6,1) SWCNT.