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

Abstract

Fluorination of a zigzag AlN nanotube (AlNNT) with one to four F atom(s) has been investigated using density functional theory in terms of energetic, geometric, and electronic properties. The results show that the F atoms preferably tend to be chemisorbed on Al atoms of the tube surface, releasing energies in the range of 3.79–4.25eV per adsorbed atom along with charge transferring from the tube to the F atoms. Density of states analysis reveals that: (1) HOMO/LUMO energy gap (Eg) of the tube is reduced in all of the cases for F adsorptions. (2) The decrement of Eg depends on the number of adsorbed F atoms so that it is much more reduced when their number is odd. (3) Fluorination of the tube with odd number of F atoms transforms it to a p-type semiconductor with much narrower Eg. However, our results may lead to a new approach to tune the electronic properties of AlNNTs toward some modified nanoelectronic materials.