DFT insight to ZnO modified SWCNT as SF6 decomposed gases (SO2 and SO2F2) detector

This study employs spin-polarized density functional theory (DFT) to explore the structural and electronic properties of ZnO-decorated single-walled carbon nanotubes (ZnO-SWCNT) before and after SO2 and SO2F2 adsorption. In ZnO-SWCNT, the ZnO molecule shifts to the hollow part of the CNT after relaxation, and the nanotube's band gap is about 0.37 eV. However, SO2 chemisorption could convert the electronic property to metallic. The SO2 molecules adsorb to the Zn atom of the modified nanotube with a high adsorption energy of - 0.93 eV and 0.23 electron transfer from the nanotube to SO2. SO2F2 adsorption energy to ZnO-SWCNT is about - 0.7 eV. This adsorption slightly increases the band gap and does not lead to a considerable charge transfer which can be interpreted as physical adsorption of SO2F2 to SWCNT. These computational insights provide an accurate understanding of the structural and electronic properties of ZnO-SWCNT which can potentially guide the rational design of ZnO-SWCNT as a sensor for adsorption of SF6 decomposed gases.