Influences of Work Function Changes in NO2 and H2S Adsorption on Pd-Doped ZnGa2O4(111) Thin Films: First-Principles Studies

Featured Application This work provides a detailed analysis of the gas-sensing performance of Pd-doped ZnGa2O4-based gas sensors. 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.