Soft electronic structure modulation of surface (thin-film) and bulk (ceramics) morphologies of TiO2-host by Pb-implantation: XPS-and-DFT characterization / Zatsepin D. A.,Boukhvalov D. W.,Gavrilov N. V.,Zatsepin A. F.,Shur V. Ya.,Esin A. A.,Kim S. S.,Kurmaev E. Z. // APPLIED SURFACE SCIENCE. - 2017. - V. 400, l. . - P. 110-117.

ISSN/EISSN:

0169-4332 / 1873-5584

Type:

Article

Abstract:

The results of combined experimental and theoretical study of substitutional and clustering effects in the structure of Pb-doped TiO2-hosts (bulk ceramics and thin-film morphologies) are presented. Pb-doping of the bulk and thin-film titanium dioxide was made with the help of pulsed ion-implantation without posterior tempering (Electronic Structure Modulation Mode). The X-ray photoelectron spectroscopy (XPS) qualification of core-levels and valence bands and Density-Functional Theory (DFT) calculations were employed in order to study the yielded electronic structure of Pb-ion modulated TiO2 host-matrices. The combined XPS-and-DFT analysis has agreed definitely with the scenario of the implantation stimulated appearance of PbO-like structures in the bulk morphology of TiO2:Pb, whereas in thin-film morphology the PbO2-like structure becomes dominating, essentially contributing weak O/Pb bonding (PbxOy defect clusters). The crucial role of the oxygen hollow-type vacancies for the process of Pb-impurity ``insertion{''} into the structure of bulk TiO2 was pointed out employing DFT-based theoretical background. Both experiment and theory established clearly the final electronic structure re-arrangement of the bulk and thin-film morphologies of TiO2 because of the Pb-modulated deformation and shift of the initial Valence Base-Band Width about I eV up. (C) 2016 Elsevier B.V. All rights reserved.

Author keywords:

Titanium dioxide; Ion implantation; Lead; DFT modeling; Bandgap X-RAY-EMISSION; ION-IMPLANTATION; ALPHA-PBO; TIO2; STATES

DOI:

10.1016/j.apsusc.2016.12.154

Web of Science ID:

ISI:000394201800014

Соавторы в МНС:

Другие поля

Поле	Значение
Month	APR 1
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
EISSN	1873-5584
Keywords-Plus	X-RAY-EMISSION; ION-IMPLANTATION; ALPHA-PBO; TIO2; STATES
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 Kim, Sang Sub/A-4583-2016
Funding-Acknowledgement	Government of the Russian Federation {[}02.A03.21.0006]; Government Assignment of Russian Ministry of Education and Science {[}3.1016.2014/K]
Funding-Text	This study was 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. 3.1016.2014/K). Technical support in the XPS measurements 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	32
Usage-Count-Last-180-days	31
Usage-Count-Since-2013	32
Journal-ISO	Appl. Surf. Sci.
Doc-Delivery-Number	EK8VD