A computational study of silicon-doped aluminum phosphide nanotubes

We performed density functional theory (DFT) calculations to investigate the properties of silicon-doped (Si-doped) models of representative (4,4) armchair and (6,0) zigzag aluminum phosphide nanotubes (AlPNTs). The structures were allowed to relax and the chemical shielding (CS) parameters were calculated for the atoms of optimized structures. The results indicated that the band gap energies and dipole moments detect the effects of dopant. The CS parameters also indicated that the Al and P atoms close to the Si-doped region are such reactive atoms, which make the Si-doped AlPNTs more reactive than the pristine AlPNTs. Moreover, replacement of P atom by the Si atom makes AlPNT more reactive than the replacement of Al atom by the Si atom.