Can aluminum nitride nanotubes detect the toxic NH 3 molecules?

Abstract

The sensitivity of aluminum nitride nanotubes (AlNNTs) to NH 3 molecules was investigated using DFT calculations. It was found that NH 3 molecule cannot be detected by pristine AlNNTs, since it cannot change the HOMO-LUMO energy gap (E g) of the tube upon adsorption process. Our results demonstrated that doping an oxygen atom in the vicinity of adsorption site makes the AlNNT electrical conductivity strongly sensitive to the NH 3 molecule. It suggests that O-doped AlNNT would be a potential candidate for the NH 3 molecule detection. The present results provide guidance to experimental scientists in developing nanotube-based chemical sensors. © 2012 Elsevier B.V.