The electronic and optical properties of silicon doped on arsenic and antimony nanotubes: a first-principles study

Arsenic and antimony nanotubes (As/Sb-NTs) have attracted attention because of their properties. To improve the photoelectric properties of single-walled arsenic and antimony nanotubes, the photoelectric properties of pristine and Si-doped single-walled arsenic/antimony nanotubes are investigated based on first-principles calculations. Doping with silicon atoms was predicted to exhibit metallic behavior for armchair types, whereas zigzag-type arsenic nanotubes retain semiconductor behavior, just narrowing the gaps because of the greater hybridization between the s and p orbitals. Furthermore, during an investigation into the photoelectric properties, it was also found that there is a redshift phenomenon in the silicon-doped zigzag-type arsenic nanotubes, while due to lack of obvious orbital hybridization, the photoelectric properties for antimony nanotubes are not sensitive to the silicon dopant. Our research broadens the way to improve the performance of the arsenic/antimony nanotube structures, which can be used to study the analogous structures in other relevant materials.