Electronic properties of silicon carbide nanotube with Stone Wales defects under uniaxial pressure: A computational study

Abstract

We investigated the effect of uniaxial pressure on pristine silicon carbide nanotubes and silicon carbide nanotubes with different orientations of Stone Wales defects. Based on Si-C bond orientation, three types of Stone Wales defects might be created. We performed our calculations using density functional theory with Dmol3 code. We studied the changes in electrical properties after introducing different orientations of Stone Wales defects to silicon carbide nanotubes. In addition, we systematically applied uniaxial pressure on the four different samples. The influences of uniaxial pressure on the geometry of silicon carbide nanotube with different orientations of Stone Wales defects were obtained by the analysis of band structure as well as monitoring the variations in Fermi energy, valence band and conduction band.