XPS-and-DFT analyses of the Pb 4f-Zn 3s and Pb 5d-O 2s overlapped ambiguity contributions to the final electronic structure of bulk and thin-film Pb-modulated zincite / Zatsepin D. A.,Boukhvalov D. W.,Gavrilov N. V.,Kurmaev E. Z.,Zatsepin A. F.,Cui L.,Shur V. Ya.,Esin A. A. // APPLIED SURFACE SCIENCE. - 2017. - V. 405, l. . - P. 129-136.

ISSN/EISSN:

0169-4332 / 1873-5584

Type:

Article

Abstract:

The electronic structures of zincite Pb-modulated bulk and thin-films were studied via X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) techniques. Both XPS data and DFT-calculations allowed the derivation of two different Pb-embedding scenarios into the ZnO-hosts. These included the high-interaction mode of Pb-impurity with initial zinc-oxygen host-lattice for the bulk morphology, accompanied with low Pb-metal losses; and the low-interaction mode for thin-films, where there was intake of Pb-impurities into the hollows of the surface. Despite dissimilar mechanisms of Pb-impurity accumulation and distribution in the bulk and thin films zincite host-matrices, the strong Pb 4f - Zn 3s and Pb 5d - O 2s overlapped ambiguity contribution to the appropriate core-level structure and valence bands was established by XPS analysis and reproduced with the help of DFT-calculations. It was shown that the microscopic structure of the embedded lead-impurity played a crucial role in the Pb ion-beam stimulated synthesis of secondary lead-oxygen phases via large-area defect fabrication, and the difference among zincite and wurzite polymorphs played almost no role in this case. (C) 2017 Elsevier B.V. All rights reserved.

Author keywords:

Zinc oxide; zincite; Ion implantation; DFT modeling; Clusterization; Lead OPTICAL-PROPERTIES; ZNO; IMPLANTATION; BOMBARDMENT; TEMPERATURE; REDUCTION; METAL; OXIDE; TI

DOI:

10.1016/j.apsusc.2017.01.310

Web of Science ID:

ISI:000397362400014

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY 31
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1873-5584
Keywords-Plus	OPTICAL-PROPERTIES; ZNO; IMPLANTATION; BOMBARDMENT; TEMPERATURE; REDUCTION; METAL; OXIDE; TI
Research-Areas	Chemistry; Materials Science; Physics
Web-of-Science-Categories	Chemistry, Physical; Materials Science, Coatings \& Films; Physics, Applied; Physics, Condensed Matter
Author-Email	danil@hanyang.ac.kr
ResearcherID-Numbers	Shur, Vladimir/J-9078-2015
Funding-Acknowledgement	Act 211 of the Government of the Russian Federation {[}02.A03.21.0006]; Government Assignment of Russian Ministry of Education and Science {[}3.1485.2017]
Funding-Text	The synthesis of ZnO samples and posterior Pb ion-implantation treatment were supported by the Act 211 of the Government of the Russian Federation (Agreement No. 02.A03.21.0006) and the Government Assignment of Russian Ministry of Education and Science (Contract No. 3.1485.2017/). Technical support in the XPS measurements of the studied samples and the XPS Thermo Scientific (TM) K-Alpha+(TM) spectrometer provided by the Ural Center for Shared Use ``Modern Nanotechnology{''} (Ural Federal University, Yekaterinburg, Russia) are gratefully acknowledged.
Number-of-Cited-References	37
Usage-Count-Last-180-days	18
Usage-Count-Since-2013	18
Journal-ISO	Appl. Surf. Sci.
Doc-Delivery-Number	EP4PM