Journal
PHYSICAL REVIEW B
Volume 82, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.155326
Keywords
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Funding
- RGC CRF [CityU6/CRF/08]
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Density-functional theory (DFT) is used to study the interaction of stoichiometric and reduced ZnO(10 (1) over bar0) surfaces with ambient gases (O-2, N-2, and H2O) and oxygen plasmas (O-3 and atomic O). Results of adsorption geometry, formation energy, and reactive barrier are reported. Vacancy-vacancy interaction on the reduced surface is also investigated. The study reveals that O-2, N-2, and O-3 only interact weakly with stoichiometric ZnO(10 (1) over bar0) while H2O and atomic O interact strongly. At oxygen vacancies on a reduced ZnO(10 (1$) over bar0) surface, N-2 and H2O do not interact while atomic O, O-2, and O-3 readily bind to or strongly react with the vacancy. The study also finds that O-O complexes are formed on the surface.
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