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.