Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment

Journal Article · Fri Jul 15 04:00:00 EDT 2011 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.3606416· OSTI ID:22036666

Ivanov, Maxim V; Perevalov, Timofey V; Aliev, Vladimir S; Gritsenko, Vladimir A ^[1]; Kaichev, Vasily V ^[2]

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1. A. V. Rzhanov Institute of Semiconductor Physics SB RAS, Novosibirsk, 630090 (Russian Federation)
2. Boreskov Institute of Catalysis SB RAS, Novosibirsk, 630090 (Russian Federation)

Electronic structure of oxygen vacancies in Ta{sub 2}O{sub 5} have been studied theoretically by first-principles calculations and experimentally by x-ray photoelectron spectroscopy. Calculations of {delta}-Ta{sub 2}O{sub 5} 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 Ta{sub 2}O{sub 5} were bombarded with Ar{sup +} ions. XPS results indicate that the Ar-ion bombardment leads to the generation of the oxygen vacancies in Ta{sub 2}O{sub 5} that characterize the peak at 2 eV above the valence band. The calculated spectrum of crystalline {delta}-Ta{sub 2}O{sub 5} demonstrates qualitative correspondence with the XPS spectrum of the amorphous Ta{sub 2}O{sub 5} film after Ar-ion bombardment.

• OSTI ID: 22036666
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 2 Vol. 110; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AMORPHOUS STATE
APPROXIMATIONS
ARGON IONS
COMPARATIVE EVALUATIONS
CRYSTALS
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENERGY GAP
EV RANGE
ION BEAMS
TANTALUM OXIDES
THIN FILMS
VACANCIES
VALENCE
X-RAY PHOTOELECTRON SPECTROSCOPY