Electronic structures of oxygen-deficient Ta2O5

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We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase and several stable oxygen vacancy configurations, which are notably different from the previous results. The most stable charge-neutral vacancy site induces a shallow level near the bottom of conduction band. Stability of different charge states is studied. Based on the results, we discuss the implications of the level structures on experiments, including the leakage current in Ta2O5-based electronic devices and catalysts.
Publisher
AMER INST PHYSICS
Issue Date
2013-05
Language
English
Article Type
Article
Keywords

AUGMENTED-WAVE METHOD; THIN-FILMS; POLYCRYSTALLINE CERAMICS; DIELECTRIC-PROPERTIES; TANTALUM PENTOXIDE; CONSTANT; VACANCY

Citation

AIP ADVANCES, v.3, no.4

ISSN
2158-3226
DOI
10.1063/1.4800899
URI
http://hdl.handle.net/10203/228679
Appears in Collection
NT-Journal Papers(저널논문)
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