Electronic and Structural Properties of Semiconductor GaAs Nanotubes

The electronic and structural properties of single-walled gallium arsenide nanotubes (GaAsNTs) with diameter in the range of 5 angstrom to 50 angstrom have been investigated based on density functional theory. The variation of the bandgap, bond length, lattice constant, density of states, buckling separation, and binding energy of the GaAs nanotubes was investigated as a function of their diameter. The results reveal a correlation between the buckling and bandgap, with lower bandgap corresponding to higher buckling, while decreasing the tube diameter increases the buckling separation. It is revealed that, for both zigzag and armchair GaAs nanotubes, the value of the bandgap increases with the nanotube diameter. Binding energy calculations show that small-diameter GaAsNTs are more stable than those with larger diameter.