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

Geometric optimization and electronic properties of Stone???Wales defective antimonene nanotubes were calculated using the method of first-principles calculations based on density functional theory. The possible orientations of zigzag/armchair nanostructures when Stone???Wales defects were formed were investigated, respectively. The band structures, partial density of states, and electron density isosurfaces were calculated to reveal the influence of Stone???Wales defects on antimonene nan-otubes. When the structure of antimonene changed from monolayer to tube, the indirect gap semiconductor antimonene transformed to a direct gap semiconductor. Moreover, the character of the direct bandgap for the antimonene nanotube was preserved, while the energy of the conduction band bottom changed due to the intervention of the defect energy level in the bandgaps. These findings may provide valuable references for the development and design of novel nanodevices based on antimonene nanotubes.