Engineering and controlling the electronic properties of zigzag and armchair boron nitride nanotubes with various concentrations of oxygen impurities

This research underscored the comprehension of the electronic properties of the various diameters for zigzag and armchair single-wall boron nitride (ZSWBNNTs and ASWBNNTs) under various concentrations of oxygen impurities. The electronic properties of these tubes are investigated by using the first density functional theory (DFT), which implemented in the QUANTUM ESPRESSO package. Results show that the electronic properties of all these tubes can be controlled by using different concentrations of oxygen impurities. In the pristine case, the electronic band gap of these tubes is deepened on the diameter. So, the electronic band gap is increased by increasing the diameter of the tube. Nevertheless, these properties are changed and affected by various concentrations of oxygen impurities. The electronic band gap of ZSWBNNTs reduced by using one and two -hexagonal of oxygen impurities, and the behavior of ASWBNNTs changed from insulator to semiconductor properties by using a 2-hexagonal of oxygen impurities. Our investigation revealed for the first time that the behaviors of ZSWBNNTs and ASWBNNTs are changed from semiconductor and insulator to metallic with seven oxygen impurities. Then, there are very fascinating results. Also, the electronic band gap doesn't only depend on the impurity concentration, but also depends on the geometrical pattern of oxygen impurities in the ASWBNNTs.