Electronic structures of nitrogen doped single walled carbon nanotubes with uniaxial strain: Ab initio method approach

Abstract

In this study, the electronic structure of nitrogen doped single walled carbon nanotubes (SWCNT) with or without uniaxial strain was quantitatively investigated using the ab initio method. The Vienna ab initio simulation package (VASP) has been employed to perform the ab initio total energy calculations based on the projector augmented wave method and the generalized gradient approximation. Proper self-consistent solutions were obtained by employing an 12x2x2 Monkhorst-Pack k-point grid and the kinetic energy cutoff of 500 eV. Calculation were performed for two armchair tube, the (5,5) and (10,10) CNT. Consequently, the change of electronic structure of deformed CNT could be resulted from the uniaxial strain.