The structural and electronic properties of Stone-Wales defective zigzag/armchair antimonene nanotubes: First-principles calculations

TL;DR

This study uses first-principles calculations to explore how Stone-Wales defects affect the geometric and electronic properties of zigzag and armchair antimonene nanotubes, revealing changes in band structure and potential for nanotube design.

Contribution

It provides detailed insights into the impact of Stone-Wales defects on antimonene nanotubes' electronic properties using density functional theory.

Findings

Antimonene transitions from an indirect to a direct band gap when forming nanotubes.

Stone-Wales defects preserve the direct band gap character but alter conduction band energies.

Results offer guidance for designing antimonene-based nanotube electronic devices.

Abstract

Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to the possible orientations of zigzag/armchair nanostructures when Stone-Wales defects are formed. The band structures, partial density of states and atomic orbitals are calculated to reveal the mechanism of influence of Stone-Wales defects on antimonene nanotubes. When the structure of antimonene changes from monolayer to tube, the indirect gap semiconductor antimonene transforms to a direct gap one. Moreover, the character of direct band gap for the antimonene nanotube is preserved with the Stone-Wales defect forming, while the energy of conduction band bottoms change due to the intervene of the defect energy level in the band gaps. These results may provide valuable references to the development and design of novel nanotubes based on antimonene nanotubes.