Effects of Doping Cadmium Atoms on the Electronic and Optical Properties of (n, 0) Zigzag SWCNTs: DFT Approach

Abstract

Effects of doping cadmium atoms on the electronic and optical properties of (n, 0) zigzag single-wall carbon nanotubes SWCNTs are investigated by density functional theory DFT, using ultrasoft pseudopotential generalized gradient approximation GGA approach. The electronic and optical properties of the zigzag SWCNTs are susceptible and dependent on the n index and diameter of the tube; these features have only in nanotubes. Adding any impurity to the Zigzag SWCNTs must be caused to change in properties. The density of states for Cd-doped and un-doped SWCNTs increases with an increase in n index because of overlap valence and conduction bands in all situations (small bandgap). All samples have metallic characteristics. Almost all absorption and reflectivity spectra peaks are produced in the UV range. It can be noted that the peaks of the un-doped samples are higher than that of Cd-doped. Consequently, the material’s ability to store energy and photon absorption for un-doped nanotubes is larger than Cd-doped zigzag SWCNTs. These results are achieved in the figures of dielectric functions.