Can aluminum nitride nanotubes detect the toxic NH3 molecules?

The sensitivity of aluminum nitride nanotubes (AlNNTs) to NH3 molecules was investigated using DFT calculations. It was found that NH3 molecule cannot be detected by pristine AlNNTs, since it cannot change the HOMO–LUMO energy gap (Eg) 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 NH3 molecule. It suggests that O-doped AlNNT would be a potential candidate for the NH3 molecule detection. The present results provide guidance to experimental scientists in developing nanotube-based chemical sensors.

Graphical AbstractA schematic presentation of NH3 adsorption on pristine and oxygen doped zigzag aluminum nitride nanotubes. The O-doped AlNNTs present a high sensitivity toward the NH3 presence.Figure optionsDownload as PowerPoint slideHighlights
► Exploring the effect of the oxygen, carbon and silicon doping on the AlNNT structural and electrical properties.
► The NH3 interaction with pristine and various doped AlNNTs.
► Introducing the O-doped AlNNTs as a potential sensor for NH3 gaseous molecules.