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

Abstract

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.

Authors:
; ; ;  [1];  [2]
  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)
Publication Date:
OSTI Identifier:
22036666
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 110; Journal Issue: 2; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, 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

Citation Formats

Ivanov, Maxim V., Perevalov, Timofey V., Aliev, Vladimir S., Gritsenko, Vladimir A., and Kaichev, Vasily V. Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment. United States: N. p., 2011. Web. doi:10.1063/1.3606416.
Ivanov, Maxim V., Perevalov, Timofey V., Aliev, Vladimir S., Gritsenko, Vladimir A., & Kaichev, Vasily V. Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment. United States. doi:10.1063/1.3606416.
Ivanov, Maxim V., Perevalov, Timofey V., Aliev, Vladimir S., Gritsenko, Vladimir A., and Kaichev, Vasily V. Fri . "Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment". United States. doi:10.1063/1.3606416.
@article{osti_22036666,
title = {Electronic structure of {delta}-Ta{sub 2}O{sub 5} with oxygen vacancy: ab initio calculations and comparison with experiment},
author = {Ivanov, Maxim V. and Perevalov, Timofey V. and Aliev, Vladimir S. and Gritsenko, Vladimir A. and Kaichev, Vasily V.},
abstractNote = {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.},
doi = {10.1063/1.3606416},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 2,
volume = 110,
place = {United States},
year = {2011},
month = {7}
}