Influences of work function changes in no₂ and h₂s adsorption on pd-doped znga₂o₄(111) thin films: First-principles studies

The work function variations of NO₂ and H₂S molecules on Pd-adsorbed ZnGa₂O₄ (111) were calculated using first-principle calculations. For the bonding of a nitrogen atom from a single NO₂ molecule to a Pd atom, the maximum work function change was +1.37 eV, and for the bonding of two NO₂ molecules to a Pd atom, the maximum work function change was +2.37 eV. For H₂S adsorption, the maximum work function change was reduced from −0.90 eV to −1.82 eV for bonding sulfur atoms from a single and two H₂S molecules to a Pd atom, respectively. Thus, for both NO₂ and H₂S, the work function change increased with an increase in gas concentration, showing that Pd-decorated ZnGa₂O₄ (111) is a suitable material in NO₂/H₂S gas detectors.