Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment
- A. V. Rzhanov Institute of Semiconductor Physics SB RAS, Novosibirsk, 630090 (Russian Federation)
- 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, Vol. 110, Issue 2; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
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