Journal
SOLID STATE COMMUNICATIONS
Volume 148, Issue 3-4, Pages 101-104Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2008.08.003
Keywords
Nanostructures; Crystal structure and symmetry; Electronic band structure
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Funding
- DAAD
- DFG Priority Program [SPP-1165]
- National Basic Research Program of China [2006CB933000]
- Supercomputer Center of the Chinese Academy of Sciences SCCAS
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We investigated the hydrogen passivation to zinc oxide (ZnO) nanowires. The relaxations of the nanowires are different. We found the zinc ions with dangling bonds are more likely to hybridize than the oxygen ions. When all of the surface oxygen atoms are passivated, the surface zinc ions relax towards the neighboring surface zinc and try to hybridize each other. This behavior introduces new bands into the gap which change the electronic properties. On the other hand, band gap is increased when hydrogen atoms passivate zinc ions. The wire with all the surface ions passivated by hydrogen is energetically the most stable one. (C) 2008 Elsevier Ltd. All rights reserved.
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