XPS and DFT study of Sn incorporation into ZnO and TiO2 host matrices by pulsed ion implantation / Zatsepin D. A.,Boukhvalov D. W.,Kurmaev E. Z.,Zhidkov I. S.,Kim S. S.,Cui L.,Gavrilov N. V.,Cholakh S. O. // PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS. - 2015. - V. 252, l. 8. - P. 1890-1896.

ISSN/EISSN:

0370-1972 / 1521-3951

Type:

Article

Abstract:

Bulk and thin-film ZnO and TiO2 samples were doped with Sn by pulsed ion implantation and studied by means of X-ray photoelectron core-level and valence-band spectroscopy as well as density functional theory calculations for a comprehensive study of the incorporation of Sn. XPS spectral analysis showed that isovalent Sn cation substitution occurs in both zinc oxide (Sn2+ -> Zn2+) and titanium dioxide (Sn4+ -> Ti4+) for bulk and film morphologies. For TiO2 films, the implantation also led to occupation of interstitials by dopant ions, which induced the clustering of substituted and embedded Sn atoms; this did not occur in ZnO:Sn film samples. Density functional theory (DFT) formation energies were calculated of various incorporation processes, explaining the prevalence of substitutional defects in both matrices. Possible mechanisms and reasons for the observed trends in Sn incorporation into the ZnO and TiO2 matrices are discussed. (C) 2015 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim

Author keywords:

density functional theory; ion implantation; Sn doping; titanium dioxide; X-ray photoelectron spectroscopy; zinc oxide THIN-FILMS; PHOTOEMISSION; DOPANTS; METALS; MN; CO

DOI:

10.1002/pssb.201552145

Web of Science ID:

ISI:000359085300030

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG
Publisher	WILEY-V C H VERLAG GMBH
Address	BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
Language	English
EISSN	1521-3951
Keywords-Plus	THIN-FILMS; PHOTOEMISSION; DOPANTS; METALS; MN; CO
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	danil@hanyang.ac.kr
ResearcherID-Numbers	Zhidkov, Ivan/L-3543-2013 Kim, Sang Sub/A-4583-2016 Boukhvalov, Danil/F-7517-2017 Cholakh, Seif/M-8221-2016 Kurmaev, Ernst/J-4254-2013
ORCID-Numbers	Zhidkov, Ivan/0000-0001-8727-4730 Cholakh, Seif/0000-0002-9313-6614 Kurmaev, Ernst/0000-0003-4625-4930 Gavrilov, Nikolai/0000-0003-1542-0107
Funding-Acknowledgement	Ural Branch of Russian Academy of Sciences {[}15-17-2-15]; Russian Science Foundation for Basic Research {[}13-08-00059]; Russian Federation Ministry of Science and Education {[}3.2016.2014/K]
Funding-Text	This work is supported by Ural Branch of Russian Academy of Sciences (Project 15-17-2-15), Russian Science Foundation for Basic Research (Project 13-08-00059), and Russian Federation Ministry of Science and Education (Government Task 3.2016.2014/K).
Number-of-Cited-References	30
Usage-Count-Last-180-days	7
Usage-Count-Since-2013	31
Journal-ISO	Phys. Status Solidi B-Basic Solid State Phys.
Doc-Delivery-Number	CO3UI