Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa2O4(111) Surfaces for Gas Sensors

Jen Chuan Tung, Shih Wei Huang, Che An Pai, Ray Hua Horng, Cheng Chung Chang, Dun Ru Hung, Po Liang Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We performed first-principles calculations to study the adsorption of the CO molecules on both clean and Pd-doped ZnGa2O4 (111) surfaces. The adsorption reaction and work function of the CO adsorption models were examined. The CO molecules on the clean and Pd-doped ZnGa2O4 (111) surfaces exhibit maximum work function changes of −0.55 eV and −0.79 eV, respectively. The work function change of Pd-doped ZnGa2O4 (111) for detecting CO is 1.43 times higher than that of the clean ZnGa2O4 (111). In addition, the adsorption energy is also significantly reduced from −1.88 eV to −3.36 eV without and with Pd atoms, respectively. The results demonstrate ZnGa2O4-based gas sensors doped by palladium can improve the sensitivity of detecting CO molecules.

Original languageEnglish
Article number5978
JournalApplied Sciences (Switzerland)
Volume12
Issue number12
DOIs
StatePublished - 1 Jun 2022

Keywords

  • first-principles calculation
  • palladium
  • work function
  • ZnGaO surface

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