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Mutual Effects of Fluorine Dopant and Oxygen Vacancies on Structural and Luminescence Characteristics of F Doped SnO2 Nanoparticles

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      Abstract

      SnO2 and F doped SnO2 (FTO) nanoparticles (NPs) have been synthesized by the hydrothermal method with subsequent annealing at 500 °C. The microstructure and photoluminescence (PL) property of SnO2 and FTO NPs have been investigated, and an assumption model about the luminescence process of FTO NPs has been proposed. All of the SnO2 and FTO NPs possess polycrystalline tetragonal rutile structures, and the average size in the range of 16.5–20.2 nm decreases with the increasing of F doping content. The doping element F is shown a uniformly distribution by electron energy loss spectroscopy (EELS) mapping. The oxygen vacancy concentration becomes higher as is verified by Raman and X-ray photoelectron spectra (XPS). There are three kinds of oxygen chemical states in SnO2 and FTO NPs, in which Oα corresponds to oxygen vacancies. The room temperature PL position is observed to be independent of F doping content. F− may substitute O2− into the SnO2 lattice by generating FO+ and one extra e−, which can combine with VO+ or VO++ to generate VO0 or VO+ to ensure charge balance.

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      Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites

      Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron calculations have been performed using the B3LYP exchange-correlation functional with accurate estimations of energy gaps and density of states. We show that bulk oxygen vacancies are responsible for the appearance of a fully occupied flat energy level lying at about 1 eV above the top valence band, and an empty level resonant with the conduction band. Surface oxygen vacancies strongly modify the surface band structures with the appearance of intragap states covering most of the forbidden energy window, or only a small part of it, depending on the vacancy depth from the surface. Oxygen vacancies can account for electron affinity variations with respect to the stoichiometric surfaces as well. A significant support to the present results is found by comparing them to the available experimental data.
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        Surface Defect-Related Luminescence Properties of SnO2Nanorods and Nanoparticles

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          Preferential orientation of fluorine-doped SnO2 thin films: The effects of growth temperature

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            Author and article information

            Affiliations
            State Key Laboratory of Metastable Materials Science and Technology, College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China; wangxiaolong920304@ 123456163.com (X.W.); wangxysu@ 123456163.com (X.W.); Q15903393973@ 123456163.com (Q.D.); zhaohongli@ 123456ysu.edu.cn (H.Z.)
            Author notes
            [* ]Correspondence: liangbo@ 123456ysu.edu.cn (B.L.); yangjkysu@ 123456163.com (J.Y.); Tel.: +86-0335-8356451 (B.L.); +86-137-8058-9752 (J.Y.)
            Journal
            Materials (Basel)
            Materials (Basel)
            materials
            Materials
            MDPI
            1996-1944
            07 December 2017
            December 2017
            : 10
            : 12
            29215556
            5744333
            10.3390/ma10121398
            materials-10-01398
            © 2017 by the authors.

            Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

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