期刊
NANOSCALE
卷 6, 期 20, 页码 11882-11886出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4nr03582h
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资金
- Research Grants Council of Hong Kong SAR [CityU 103913]
- Deutsche Forschungsgemeinschaft [FOR1616]
- Deutsche Akademische Austausch Dienst under the exchange program Germany-Hong Kong
- HKBU Strategic Development Fund
Oxygen vacancies (V-O) are known to be common native defects in zinc oxide (ZnO) and to play important roles in many applications. Based on density functional theory, we present a study for the migration of oxygen vacancies in ultra-thin ZnO nanowires (NWs). We find that under equilibrium growth conditions V-O has a higher formation energy (E-f) inside the wire than that at shallow sites and surface sites, with different geometric relaxations and structural reconstructions. The migration of V-O has lower barriers in the NW than in the bulk and is found to be energetically favorable in the direction from the bulk to the surface. These results imply a higher concentration of V-O at surface sites and also a relative ease of diffusion in the NW structure. Our results support the previous experimental observations and are important for the development of ZnO-based devices in photocatalysis and optoelectronics.
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