Effect of vacancy defect on the structural and electrical properties of single-walled silicon nanotube

Abstract

The effect of vacancy defects on zigzag and armchair single-walled silicon nanotubes (SiNTs) has been investigated using the self-consistent charge density functional tight-binding (SCC-DFTB) method. The findings indicate that the introduction of defects leads to the inability of the smaller-diameter tube to uphold its tubular structure and cluster. Conversely, the larger-diameter tube undergoes an elliptical transformation, yet retains tubular characteristics and hexagonal structures displaying specific symmetry. The double vacancy defect alters the atomic arrangement on the side opposite the defect. The stability of single-walled SiNTs is related to defect type and chiral index. In addition, the single vacancy defect increases the binding energy and stability of the zigzag tube, while causing a rapid decrease in stability of the armchair tube (7,7). The spin polarization phenomenon manifests within the defect tube, resulting in the splitting of the initial degenerate energy band and a significant decrease in its degeneracy. The existence of electronic interaction, results in a prominent manifestation of vacancy-induced magnetism in armchair and zigzag defect tubes. This phenomenon gives rise to localized spin-up bands situated below the Fermi level, as well as localized spin-down bands positioned above the Fermi level. In the energy band structure of most nanotubes, there are conduction bands or valence bands passing through the Fermi level, leading to a transition from semiconductor to semimetal or metal properties.