Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 11, Pages 6224-6228Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp00049f
Keywords
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Funding
- National Natural Science Foundation of China [61604115, 11435010, 61474086, 61334002]
- Natural Science Basic Research Plan in Shaanxi Province of China [2016ZDJC-09]
- Fundamental Research Funds for the Central Universities [JB161103]
- National Key Science & Technology Special Project [2017ZX01001301]
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Ab initio calculations were performed to investigate the chemical oxidation of two-dimensional (2D) gallium nitride (GaN). The nitrogen surface was found to form a metastable configuration under oxygen adsorption, while the gallium surface could be readily transformed to a more stable configuration of HO-GaN-H with an exceptionally low energy barrier. The results also revealed that the adsorption of oxygen adatoms resulted in the reduction of work-function and induced the change from 2D GaN to a new GaNO compound. Our findings indicate that we should pay attention to the oxidation effect of 2D GaN in practical device applications.
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