Fluorination of the exterior surface of AlN nanotube: A DFT study

► Fluorination of AlN nanotube with one to four F atom(s) investigated using DFT. ► F atoms preferably tend to be chemisorbed on Al atoms of the tube surface. ► HOMO/LUMO gap (Eg) of the tube is reduced in all of the cases for F adsorptions. ► The Eg is much reduced when the number of adsorbed F atom(s) is odd. ► Fluorination of the tube with odd number of F transforms it to p-type semiconductor.