Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.matchemphys.2020.122967 http://hdl.handle.net/11449/201669 |
Resumo: | In this study was synthesized cerium oxide (CeO2) doped with praseodymium (Pr) using a microwave-assisted hydrothermal method. The positions of the vacancies with respect to Ce3+/Ce4+ and the vacancy-like defects surrounded by the electronic density of Pr atoms were determined through photoluminescence (PL) measurements, positron annihilation lifetime spectroscopy, and density functional theory (DFT). Distinct PL responses were observed for Pr-doped CeO2 indicating that oxygen vacancies contribute to the formation of deep energy levels in the forbidden region, thus facilitating charge transfer. The interplay between the experimental measurements and computational simulations at the microscopic level based on DFT revealed the charge rearrangement in oxygen-deficient CeO2:Pr systems. These results indicate that oxygen vacancies and electrons at the 4f states contribute to electrical conduction, thereby demonstrating that Pr-doped CeO2 acts as an n-type semiconductor. |
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Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigationsCeO2-PrDefectsDensity functional theoryPhotoluminescencePositron annihilation lifetime spectroscopyIn this study was synthesized cerium oxide (CeO2) doped with praseodymium (Pr) using a microwave-assisted hydrothermal method. The positions of the vacancies with respect to Ce3+/Ce4+ and the vacancy-like defects surrounded by the electronic density of Pr atoms were determined through photoluminescence (PL) measurements, positron annihilation lifetime spectroscopy, and density functional theory (DFT). Distinct PL responses were observed for Pr-doped CeO2 indicating that oxygen vacancies contribute to the formation of deep energy levels in the forbidden region, thus facilitating charge transfer. The interplay between the experimental measurements and computational simulations at the microscopic level based on DFT revealed the charge rearrangement in oxygen-deficient CeO2:Pr systems. These results indicate that oxygen vacancies and electrons at the 4f states contribute to electrical conduction, thereby demonstrating that Pr-doped CeO2 acts as an n-type semiconductor.Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Agencia Nacional de Promoción Científica y TecnológicaConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Faculty of Engineering of Guaratinguetá São Paulo State University – UNESPPermanent Address:Modeling and Molecular Simulations Group São Paulo State University UNESPDepartment of Physics Federal University of Sao CarlosLaboratório Interdisciplinar de Materiais Avançados Universidade Federal de Itajubá Unifei – CampusCDMF LIEC Chemistry Department of the Federal University of São Carlos - (UFSCar), P.O. Box 676Institute of Materials Science and Technology (INTEMA) University of Mar del Plata and National Research Council (CONICET), Juan B. Justo 4302Instituto de Física de Materiales Tandil UE CIFICEN (CONICET- Consejo Nacional de Investigaciones Científicas y Técnicas-CONICET), Pinto 399Faculty of Engineering of Guaratinguetá São Paulo State University – UNESPPermanent Address:Modeling and Molecular Simulations Group São Paulo State University UNESPCAPES: 001FAPESP: 2008/57872-1Agencia Nacional de Promoción Científica y Tecnológica: 2015–1832FAPESP: 2018/20729-9FAPESP: 2019/08928-9CNPq: 573636/2008-7Universidade Estadual Paulista (Unesp)Universidade Federal de São Carlos (UFSCar)Unifei – CampusUniversity of Mar del Plata and National Research Council (CONICET)UE CIFICEN (CONICET- Consejo Nacional de Investigaciones Científicas y Técnicas-CONICET)Cristina de Oliveira, Regiane [UNESP]Cabral, LuisCabral, Ana CristinaAlmeida, Priscila BarrosTibaldi, NicolasSambrano, Julio Ricardo [UNESP]Simões, Alexandre Zirpoli [UNESP]Macchi, Carlos EugenioMoura, FranciscoMarques, Gilmar EugenioPonce, Miguel AdolfoLongo, Elson2020-12-12T02:38:43Z2020-12-12T02:38:43Z2020-07-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.matchemphys.2020.122967Materials Chemistry and Physics, v. 249.0254-0584http://hdl.handle.net/11449/20166910.1016/j.matchemphys.2020.1229672-s2.0-85082865616Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Chemistry and Physicsinfo:eu-repo/semantics/openAccess2024-04-29T14:59:28Zoai:repositorio.unesp.br:11449/201669Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-04-29T14:59:28Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
title |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
spellingShingle |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations Cristina de Oliveira, Regiane [UNESP] CeO2-Pr Defects Density functional theory Photoluminescence Positron annihilation lifetime spectroscopy |
title_short |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
title_full |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
title_fullStr |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
title_full_unstemmed |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
title_sort |
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations |
author |
Cristina de Oliveira, Regiane [UNESP] |
author_facet |
Cristina de Oliveira, Regiane [UNESP] Cabral, Luis Cabral, Ana Cristina Almeida, Priscila Barros Tibaldi, Nicolas Sambrano, Julio Ricardo [UNESP] Simões, Alexandre Zirpoli [UNESP] Macchi, Carlos Eugenio Moura, Francisco Marques, Gilmar Eugenio Ponce, Miguel Adolfo Longo, Elson |
author_role |
author |
author2 |
Cabral, Luis Cabral, Ana Cristina Almeida, Priscila Barros Tibaldi, Nicolas Sambrano, Julio Ricardo [UNESP] Simões, Alexandre Zirpoli [UNESP] Macchi, Carlos Eugenio Moura, Francisco Marques, Gilmar Eugenio Ponce, Miguel Adolfo Longo, Elson |
author2_role |
author author author author author author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Universidade Federal de São Carlos (UFSCar) Unifei – Campus University of Mar del Plata and National Research Council (CONICET) UE CIFICEN (CONICET- Consejo Nacional de Investigaciones Científicas y Técnicas-CONICET) |
dc.contributor.author.fl_str_mv |
Cristina de Oliveira, Regiane [UNESP] Cabral, Luis Cabral, Ana Cristina Almeida, Priscila Barros Tibaldi, Nicolas Sambrano, Julio Ricardo [UNESP] Simões, Alexandre Zirpoli [UNESP] Macchi, Carlos Eugenio Moura, Francisco Marques, Gilmar Eugenio Ponce, Miguel Adolfo Longo, Elson |
dc.subject.por.fl_str_mv |
CeO2-Pr Defects Density functional theory Photoluminescence Positron annihilation lifetime spectroscopy |
topic |
CeO2-Pr Defects Density functional theory Photoluminescence Positron annihilation lifetime spectroscopy |
description |
In this study was synthesized cerium oxide (CeO2) doped with praseodymium (Pr) using a microwave-assisted hydrothermal method. The positions of the vacancies with respect to Ce3+/Ce4+ and the vacancy-like defects surrounded by the electronic density of Pr atoms were determined through photoluminescence (PL) measurements, positron annihilation lifetime spectroscopy, and density functional theory (DFT). Distinct PL responses were observed for Pr-doped CeO2 indicating that oxygen vacancies contribute to the formation of deep energy levels in the forbidden region, thus facilitating charge transfer. The interplay between the experimental measurements and computational simulations at the microscopic level based on DFT revealed the charge rearrangement in oxygen-deficient CeO2:Pr systems. These results indicate that oxygen vacancies and electrons at the 4f states contribute to electrical conduction, thereby demonstrating that Pr-doped CeO2 acts as an n-type semiconductor. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-12T02:38:43Z 2020-12-12T02:38:43Z 2020-07-15 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.matchemphys.2020.122967 Materials Chemistry and Physics, v. 249. 0254-0584 http://hdl.handle.net/11449/201669 10.1016/j.matchemphys.2020.122967 2-s2.0-85082865616 |
url |
http://dx.doi.org/10.1016/j.matchemphys.2020.122967 http://hdl.handle.net/11449/201669 |
identifier_str_mv |
Materials Chemistry and Physics, v. 249. 0254-0584 10.1016/j.matchemphys.2020.122967 2-s2.0-85082865616 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Chemistry and Physics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
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1799964579366699008 |