Variation of the electronic properties of zigzag boron nitride nanotubes by Al doping, A DFT study

Abstract

Boron nitride nanotubes (BNNTs) are semiconductors with a wide bandgap. In comparison with CNTs, BNNTs have higher chemical stability, excellent mechanical properties, and higher thermal conductivity. In the present paper, we study the effect of diameters and substituting B and N atoms of various zigzag BNNTs with Al, on structural and electronic properties of boron nitride nanotubes in solid state using the density functional theory (DFT) method. The results of calculations of density of states (DOS) and band structure (band) showed that the band gap between the valence and conduction level increases as a result of the enhancement of tube diameter of BNNTs. Finally, the results showed that the electronic properties of the pristine BNNTs can be improved by doping Al atom in the zigzag configuration of tubes.