Document Detail


Oxygen vacancy diffusion in bare ZnO nanowires.
MedLine Citation:
PMID:  25171601     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Oxygen vacancies (VO) 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 VO has a higher formation energy (Ef) inside the wire than that at shallow sites and surface sites, with different geometric relaxations and structural reconstructions. The migration of VO 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 VO 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.
Authors:
Bei Deng; Andreia Luisa da Rosa; Th Frauenheim; J P Xiao; X Q Shi; R Q Zhang; Michel A Van Hove
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-8-29
Journal Detail:
Title:  Nanoscale     Volume:  -     ISSN:  2040-3372     ISO Abbreviation:  Nanoscale     Publication Date:  2014 Aug 
Date Detail:
Created Date:  2014-8-29     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101525249     Medline TA:  Nanoscale     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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