A theoretical study on the application of zinc oxide nanotube for selective detection of BF₃ and BCl₃

The adsorption of BF3 and BCl3 was explored on a ZnO nano-tube (ZnONT) by density functional theory calculations. Our calculations indicated that the ZnONT acted selectively between these gases. The BCl3 had a stronger interaction with the ZnONT compared to the BF3. After the adherence of BCl3, there was a noticeable reduction in the bandgap of the ZnONT from 3.77 to 2.59 eV, which caused a tremendous increase in the electrical conductivity. Therefore, there was a possibility of converting the tremendous increase in electrical conductivity to electronic signal, which indicated that it was possible to use the ZnONT as a nano-sensor to detect BCl3. Additionally, there was tremendous decrease in the work function of the ZnONT due to the adhesion process, which indicates that the ZnONT can used as a work function-type nano-sensor for the detection of BCl3. The recovery time was 15.7 s for BCl3 desorption, which was short.