Abstract
Equilibrium geometries, stabilities, and electronic properties of nitrogen dioxide (NO2) molecule adsorption on the exterior surface of single-walled aluminum nitride nanotubes (AlNNTs) have been investigated through density functional calculations for exploring their potential usage as nanosensors. The NO2 molecule is chemisorbed on the surface of AlNNTs with adsorption energies in the range −0.10 to −0.80eV. It has been revealed that electron transport through AlNNTs is significantly increased in the presence of the NO2 molecule due to the reduced HOMO–LUMO energy gap. Based on the obtained results, it is expected that AlNNTs can be a promising candidate in gas sensor devices for detecting the NO2 molecule. The results also show that the AlNNTs benefit from fairly short recovery time and high sensitivity.
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