A theoretical study of the adsorption behavior of N2O on single-walled AlN and AlP nanotubes

•N2O molecule is both physically adsorbed on AlN and AlP nanotube.•Sensitivity of AlN nanotubes are smaller and larger than those of AlP nanotubes, respectively.•The results suggest that the binding energy of N2O on AlNNT is more noticeable in comparison to AlPNT.

We have performed first-principles computations to investigate the adsorption properties of the N2O on the outer surfaces of H-capped single-walled AlN and AlP nanotubes (SWAlNNTs and SWAlPNTs). Binding energy corresponding to the most stable configuration (O-side) of N2O on the AlNNTs is found to be −25.37 kJ mol−1, which is not typical for the chemisorption process. For the N2O/AlNNTs complexes, the energy gaps, dipole moments, natural atomic orbital occupancies and global indices are calculated. The computed density of states (DOSs) reveals that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Finally, we clarify that AlNNTs plays an important role as a suitable sensor.