Electronic Structure of δ-Ta2O5 with Oxygen Vacancy: ab initio Calculations and Comparison with Experiment Full article
Journal |
Journal of Applied Physics
ISSN: 0021-8979 , E-ISSN: 1089-7550 |
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Output data | Year: 2011, Volume: 110, Pages: 024115-1 - 024115-5 Pages count : 5 DOI: 10.1063/1.3606416 | ||||
Tags | ACCESS MEMORY APPLICATIONS; TA2O5 THIN-FILMS; TANTALUM-PENTOXIDE; ION-BOMBARDMENT; SPECTROSCOPY; SURFACES; OXIDE; DIELECTRICS; RETENTION; SILICON | ||||
Authors |
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Affiliations |
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Funding (1)
1 | Siberian Branch of the Russian Academy of Sciences | 70 |
Abstract:
Electronic structure of oxygen vacancies in Ta2O5 have been studied theoretically by first-principles calculations and experimentally by x-ray photoelectron spectroscopy. Calculations of δ-Ta2O5 were performed using density functional theory within gradient-corrected approximation with the +U approach. Results indicate that the oxygen vacancy causes a defect level in the energy gap at 1.2 eV above the top of the valence band. To produce oxygen vacancies, amorphous films of Ta2O5 were bombarded with Ar+ ions. XPS results indicate that the Ar-ion bombardment leads to the generation of the oxygen vacancies in Ta2O5 that characterize the peak at 2 eV above the valence band. The calculated spectrum of crystalline δ-Ta2O5 demonstrates qualitative correspondence with the XPS spectrum of the amorphous Ta2O5film after Ar-ion bombardment.
Cite:
Ivanov M.V.
, Perevalov T.V.
, Aliev V.S.
, Gritsenko V.A.
, Kaichev V.V.
Electronic Structure of δ-Ta2O5 with Oxygen Vacancy: ab initio Calculations and Comparison with Experiment
Journal of Applied Physics. 2011. V.110. P.024115-1 - 024115-5. DOI: 10.1063/1.3606416 WOS Scopus РИНЦ
Electronic Structure of δ-Ta2O5 with Oxygen Vacancy: ab initio Calculations and Comparison with Experiment
Journal of Applied Physics. 2011. V.110. P.024115-1 - 024115-5. DOI: 10.1063/1.3606416 WOS Scopus РИНЦ
Dates:
Submitted: | Apr 4, 2011 |
Accepted: | May 27, 2011 |
Published print: | Jul 15, 2011 |
Published online: | Jul 28, 2011 |
Identifiers:
Web of science | WOS:000293476300081 |
Scopus | 2-s2.0-79961122816 |
Elibrary | 16998725 |
Chemical Abstracts | 2011:945990 |
Chemical Abstracts (print) | 155:223874 |
OpenAlex | W2063702064 |