Local Structure of Fe Impurity Atoms in ZnO: Bulk versus Surface / McLeod J. A.,Boukhvalov D. W.,Zatsepin D. A.,Green R. J.,Leedahl B.,Cui L.,Kurmaev E. Z.,Zhidkov I. S.,Finkelstein L. D.,Gavrilov N. V.,Cholakh S. O.,Moewes A. // JOURNAL OF PHYSICAL CHEMISTRY C. - 2014. - V. 118, l. 10. - P. 5336-5345.

ISSN/EISSN:

1932-7447 / нет данных

Type:

Article

Abstract:

By studying Fe-doped ZnO pellets and thin films with various X-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation substitution (Fe2+ -> Zn2+). In contrast to this, Fe-doping near the surface produces both isovalent and heterovalent substitution (Fe3+ -> Zn2+). The calculations performed herein suggest that the most likely defect structure is the single or double substitution of Zn with Fe, although, if additional oxygen is available, then Fe substitution with interstitial oxygen is even more energetically favorable. Furthermore, it is found that ferromagnetic states are energetically unfavorable, and ferromagnetic ordering is likely to be realized only through the formation of a secondary phase (i.e., ZnFe2O4), or codoping with Cu.

Author keywords:

ROOM-TEMPERATURE FERROMAGNETISM; GENERALIZED GRADIENT APPROXIMATION; SENSITIZED SOLAR-CELLS; DOPED ZNO; THIN-FILMS; MAGNETIC SEMICONDUCTORS; OXIDE SEMICONDUCTORS; ELECTRONIC-STRUCTURE; LIGHT-SOURCE; SPECTRA

DOI:

10.1021/jp411219z

Web of Science ID:

ISI:000333005700031

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAR 13
Publisher	AMER CHEMICAL SOC
Address	1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Language	English
Keywords-Plus	ROOM-TEMPERATURE FERROMAGNETISM; GENERALIZED GRADIENT APPROXIMATION; SENSITIZED SOLAR-CELLS; DOPED ZNO; THIN-FILMS; MAGNETIC SEMICONDUCTORS; OXIDE SEMICONDUCTORS; ELECTRONIC-STRUCTURE; LIGHT-SOURCE; SPECTRA
Research-Areas	Chemistry; Science \& Technology - Other Topics; Materials Science
Web-of-Science-Categories	Chemistry, Physical; Nanoscience \& Nanotechnology; Materials Science, Multidisciplinary
Author-Email	john.mcleod@usask.ca
ResearcherID-Numbers	Zhidkov, Ivan/L-3543-2013 Leedahl, Brett/B-8438-2015 Kurmaev, Ernst/J-4254-2013 Green, Robert/D-2052-2012 Boukhvalov, Danil/F-7517-2017 Cholakh, Seif/M-8221-2016
ORCID-Numbers	Zhidkov, Ivan/0000-0001-8727-4730 Leedahl, Brett/0000-0001-8058-3557 Kurmaev, Ernst/0000-0003-4625-4930 Cholakh, Seif/0000-0002-9313-6614 Gavrilov, Nikolai/0000-0003-1542-0107
Funding-Acknowledgement	Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Research Chair program; Ural Division of Russian Academy of Sciences {[}12-I-2-2040]; Russian Foundation for Basic Research {[}13-08-00059]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy {[}DE-AC02-05CH11231]; NSERC; National Research Council (NSC) Canada; Canadian Institute of Health Research (CIHR); Province of Saskatchewan, Western Economic Diversification Canada; University of Saskatchewan; CAC of KIAS
Funding-Text	We gratefully acknowledge support from the Natural Sciences and Engineering Research Council of Canada (NSERC) and the Canada Research Chair program. This work was done with partial support of Ural Division of Russian Academy of Sciences (Project 12-I-2-2040) and the Russian Foundation for Basic Research (Project 13-08-00059). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The Canadian Light Source is supported by NSERC, the National Research Council (NSC) Canada, the Canadian Institute of Health Research (CIHR), the Province of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan. D.W.B. acknowledges the computation support from CAC of KIAS.
Number-of-Cited-References	52
Usage-Count-Last-180-days	5
Usage-Count-Since-2013	48
Journal-ISO	J. Phys. Chem. C
Doc-Delivery-Number	AD1PK