DFT study of NO2 adsorption on the AlN nanocones

► NO2 is preferentially chemisorbed on the pentagon of the cone apex. ► AlNC transforms from intrinsic semiconductor to p-type one upon NO2 adsorption. ► AlNC may transform the presence of the NO2 molecule into an electrical signal. ► Emitted electron current from AlNC surface may be decreased in the presence of NO2.