Effect of uniaxial tensile strength on the electrical properties of doped carbon nanotubes: Density functional theory

摘要

We investigated the effect of uniaxial tensile strength on a pristine carbon nanotube, boron-doped carbon nanotube, nitrogen-doped carbon nanotube and co-doped carbon nanotube with boron and nitrogen atoms. To achieve our goal, we performed our calculations with the aid of density functional theory. We studied the changes in the electrical properties after the atomic substitution of a carbon atom by boron, nitrogen, and boron and nitrogen in pristine carbon nanotubes. We also applied uniaxial tensile strength to doped structures as well as pristine one. In addition to studying the band gap, we studied the changes in the Fermi energy, valence bands, and conduction bands. We found that defects as well as stress and strain play a crucial rule on modifying the electrical properties of carbon nanotubes.