Phosphine and Pyrrole detection by using AlN nanotube: DFT studies

Electrical sensitivity of an aluminum nitride nanotube (AlNNT) was examined toward pyrrole (C5H6N) and phosphine (PH3) molecules by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level of theory, and it was found the adsorption energy (Ead) of those molecules on the AlNNT are according to this order: PH3(Ead=-46.37kcal/mol)> C5H6N(Ead=-11.99kcal/mol) when the nanotube have been doped with Si, P, S atoms, the adsorption energy for those molecules on the nanotube were increased. Calculations showed that when the nanotube was doped by those atoms, the amount of HOMO/LUMO energy gap (Eg) reduced significantly. Aluminum nitride nanotube is a suitable adsorbent for detection and separation of those compounds. The result showed that the nanotube (AlNNT) is a suitable semiconductor after doping and the doped AlNNT in the presence of those gases generates an electrical signal and therefore can be used potentially for gas sensors.

Keywords:

Sensor , Nanotube , DFT , AlNNT , Pyrrole , Phosphine