Structural, electronic and magnetic properties of aluminium phosphide nanotube doped by cobalt, nickel and manganese

Abstract Nanotubes with their unique mechanical, electronical and optical properties are suitable replacements for most of used materials in industries. So far, various kinds of nanotubes including carbon, gallium nitride, carbide silicon, zink oxide, born nitride and aluminium nitride have been made. Moreover, by doping, their structural and electronic properties are changed and it can lead to spin polarization. In this research, the Aluminium Phosphide (AlP) nanotube characteristics are investigated before and after doping with Manganese (Mn), Cobalt (Co) and Nickel (Ni). All calculations are performed by the PWscf code. The total energies and electronic structures are calculated based on the Density Functional Theory (DFT) using the plane-wave basis set and the pseudo potentials with exchange-correlation functional of the generalized gradient approximation. The results illustrate that AlP nanotube is a semiconductor and has indirect band gap 2.64 eV. Furthermore, the simulations show that the doped aluminium phosphide nanotube with manganese remains semiconductor and has only the band gap changes. However, the doped AlP nanotube with cobalt and nickel causes the metal properties for it. In the end, the calculations depict that AlP nanotube doped with cobalt is more stable than others.