Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102281
Title: Sn-loss effect in a Sn-implanted a-SiO 2 host-matrix after thermal annealing: A combined XPS, PL, and DFT study
Authors: Zatsepin, D. A.
Zatsepin, A. F.
Boukhvalov, D. W.
Kurmaev, E. Z.
Gavrilov, N. V.
Issue Date: 2016
Publisher: Elsevier B.V.
Citation: Sn-loss effect in a Sn-implanted a-SiO 2 host-matrix after thermal annealing: A combined XPS, PL, and DFT study / D. A. Zatsepin, A. F. Zatsepin, D. W. Boukhvalov, et al. — DOI 10.1016/j.apsusc.2016.01.126 // Applied Surface Science. — 2016. — Vol. 367. — P. 320-326.
Abstract: Amorphous a-SiO 2 host-matrices were implanted with Sn-ions with and without posterior thermal tempering at 900 °C for 1 h in ambient air. X-ray photoelectron spectroscopy analysis (XPS core-levels, XPS valence band mapping), photoluminescence (PL) probing, and density functional calculations (DFT) were employed to enable a detailed electronic structure characterization of these samples. It was experimentally established that the process of Sn-embedding into the a-SiO 2 host occurs following two dissimilar trends: the Sn 4+ → Si 4+ substitution in a-SiO 2 :Sn (without tempering), and Sn-metal clustering as interstitials in a-SiO 2 :Sn (900 °C, 1 h). Both trends were modeled using calculated formation energies and partial densities of states (PDOS) as well as valence band (VB) simulations, which yielded evidence that substitutional defect generation occurs with the help of ion-implantation stimulated translocation of the host-atoms from their stoichiometric positions to the interstitial void. Experimental and theoretical data obtained coincide in terms of the reported Sn-loss effect in a-SiO 2 :Sn (900 °C, 1 h) due to thermally-induced electronic host-structure re-arraignment, which manifests as backward host-atoms translocation into stoichiometric positions and the posterior formation of Sn-metal clusters. © 2016 Elsevier B.V. All rights reserved.
Keywords: DFT MODELING
ION IMPLANTATION
PHOTOLUMINESCENCE
QUARTZ
SOFT X-RAY
CRYSTAL ATOMIC STRUCTURE
ELECTRONIC STRUCTURE
ION IMPLANTATION
IONS
PHOTOLUMINESCENCE
QUARTZ
SILICA
TEMPERING
VALENCE BANDS
X RAYS
DFT MODELING
FORMATION ENERGIES
INTERSTITIAL VOIDS
SOFT X-RAY
STRUCTURE CHARACTERIZATION
SUBSTITUTIONAL DEFECTS
THERMAL TEMPERING
THERMAL-ANNEALING
X RAY PHOTOELECTRON SPECTROSCOPY
URI: http://hdl.handle.net/10995/102281
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84959422849
PURE ID: 700345
d8ed7594-c4ef-4452-a680-43815bd258e0
ISSN: 1694332
DOI: 10.1016/j.apsusc.2016.01.126
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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