Ab initio Simulation of the Electronic Structure of δ-Ta2O5 with Oxygen Vacancy and Comparison with Experiment
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Translated
|
| Journal |
Journal of Experimental and Theoretical Physics
ISSN: 1063-7761
, E-ISSN: 1090-6509
|
| Output data |
Year: 2011,
Volume: 112,
Number: 6,
Pages: 1035-1041
Pages count
: 7
DOI:
10.1134/S1063776111050037
|
| Authors |
Ivanov M.V.
1
,
Perevalov T.V.
1
,
Aliev V.Sh.
1
,
Gritsenko V.A.
1
,
Kaichev V.V.
2
|
| Affiliations |
| 1 |
Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
|
| 2 |
Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences,
pr. Akademika Lavrent’eva 5, Novosibirsk, 630090 Russia
|
|
Funding (2)
|
1
|
Президиум СО РАН
|
70
|
|
2
|
Russian Foundation for Basic Research
|
10-07-00531
|
The electronic structure of a Ta2O5 insulator with oxygen vacancies is studied theoretically and experimentally. The ab initio calculations of δ-Ta2O5 are performed in terms of density functional theory using the generalized gradient (GGA) and GGA + U approximations. The electronic structure of Ta2O5 is experimentally studied by X-ray photoelectron spectroscopy (XPS). To study oxygen vacancies, an amorphous Ta2O5 film is irradiated by argon ions. The calculated XPS spectra of the valence band of δ-Ta2O5 agree satisfactorily with the corresponding experimental spectra of the amorphous films. The oxygen vacancy in δ-Ta2O5 is found to be a trap for holes and electrons. The minimum and maximum effective masses of electrons and holes in δ-Ta2O5 are calculated.