LAUSR

Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated using the method of first-principle calculations based on density functional theory (DFT). The possible orientations of zigzag/armchair nanostructures when Stone-Wales defects are formed are respectively investigated. The band structures, partial density of states and electron density isosurfaces 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 while the energy of conduction band bottom changes due to the intervene of the defect energy level in the band gaps. These findings may provide valuable references to the development and design of novel nanodevices based on antimonene nanotubes.