Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon

In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential γ−γ perturbed angular correlation (TDPAC) spectroscopy using ¹¹¹Cd as probe nu...

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Autores principales: Darriba, Germán Nicolás, Muñoz, Emiliano Luis, Carbonari, Artur W., Rentería, Mario
Formato: Articulo
Lenguaje:Inglés
Publicado: 2018
Materias:
Química
Impurities
Thin films
Oxides
Chemical calculations
Probes
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/123625
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-123625
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Impurities
Thin films
Oxides
Chemical calculations
Probes
spellingShingle Química
Impurities
Thin films
Oxides
Chemical calculations
Probes
Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Carbonari, Artur W.
Rentería, Mario
Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
topic_facet Química
Impurities
Thin films
Oxides
Chemical calculations
Probes
description In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential γ−γ perturbed angular correlation (TDPAC) spectroscopy using ¹¹¹Cd as probe nuclei, and theoretically, by performing first-principles calculations based on the density functional theory. TDPAC spectra were successfully analyzed with a time-dependent on−off model for the perturbation factor. These results show combined dynamic plus static interactions whose electric-field-gradients were associated in this model to different stable electronic configurations close to the Cd atoms. The dynamic regime is then originated in fast fluctuations between these different electronic configurations. First-principles calculation results show that the Cd impurity introduces a double acceptor level in the top of the valence band of the doped semiconductor and produces isotropic outward relaxations of the nearest oxygen neighbors. The variation of the calculated electric-field gradient tensor as a function of the charge state of the Cd impurity level shows an interesting behavior that explains the experimental results, giving strong support from first-principles to the electron-capture after-effects proposed scenario. The electron-capture decay of the parent ¹¹¹In to ¹¹¹Cd as well as the double acceptor character of the ¹¹¹Cd impurity and the electric nature of the host are shown to contribute to the existence of these types of time-dependent hyperfine interactions.
format Articulo
Articulo
author Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Carbonari, Artur W.
Rentería, Mario
author_facet Darriba, Germán Nicolás
Muñoz, Emiliano Luis
Carbonari, Artur W.
Rentería, Mario
author_sort Darriba, Germán Nicolás
title Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
title_short Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
title_full Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
title_fullStr Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
title_full_unstemmed Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (¹¹¹In → )¹¹¹Cd-Doped SnO₂ Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
title_sort experimental tdpac and theoretical dft study of structural, electronic, and hyperfine properties in (¹¹¹in → )¹¹¹cd-doped sno₂ semiconductor: ab initio modeling of the electron-capture-decay after-effects phenomenon
publishDate 2018
url http://sedici.unlp.edu.ar/handle/10915/123625
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