Effect of Stone-Wales defects on electrical characteristics of a single-walled carbon nanotube (9.0)

Abstract

In the framework of the density functional theory, using the method of nonequilibrium Green's functions and in the local density approximation, the electrical characteristics of various configurations of a single-walled carbon nanotube with Stone-Wales defects arising during high-temperature tempering or irradiation are studied. The calculation is implemented in the Atomistix ToolKit with Virtual NanoLab. The evolution of the transmission spectrum with an increase in the bias voltage, the density of states, the current-voltage characteristics, and the differential conductivity of the nanostructures under consideration are calculated. Specific features of the density of electronic states of defective carbon nanotubes at energies of ~ 0.5 eV and -1.92 eV above the Fermi level are revealed, which allow one to identify Stone-Wales defects. The same changes are observed in the transmission spectrum of the nanostructures under consideration. It is shown that the nature of the current flowing through defective carbon nanotubes depends on the extent of the Stone-Wales defects. It was found that a carbon nanotube with two consecutively connected Stone-Wales defects at a bias voltage of ± 2.6 V has a negative differential conductivity of -170 μS. The obtained results can be useful for calculations of new promising electronic devices of nanoelectronics based on a carbon nanotube.