Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations
| Autor(a) principal: | |
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| Data de Publicação: | 2021 |
| Outros Autores: | , , , , , , , , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da UFRN |
| Texto Completo: | https://repositorio.ufrn.br/handle/123456789/32876 |
Resumo: | 2026-03 |
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Tranquilin, Ricardo LuisOliveira, Marisa Carvalho deSantiago, Anderson de Azevedo GomesLovisa, Laura XimenaRibeiro, Renan Augusto PontesSilva, Elson Longo daLazaro, Sergio R. deAlmeida, Cláudio Romero Rodrigues dePaskocimas, Carlos AlbertoMotta, Fabiana Villela daDelmonte, Maurício Roberto Bomio2021-07-12T23:31:07Z2021-02TRANQUILIN, Ricardo L.; OLIVEIRA, Marisa C.; SANTIAGO, Anderson A. G.; LOVISA, Laura X.; RIBEIRO, Renan A. P.; LONGO, Elson; LAZARO, Sergio R. de; ALMEIDA, Cláudio R. R.; PASKOCIMAS, Carlos A.; MOTTA, Fabiana V. Presence of excited electronic states on terbium incorporation in CaMoO4: insights from experimental synthesis and first-principles calculations. Journal of Physics and Chemistry of Solids, [S.L.], v. 149, p. 109790, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022369720310386 . Acesso em: 14 mai. 2021. http://dx.doi.org/10.1016/j.jpcs.2020.109790.0022-3697https://repositorio.ufrn.br/handle/123456789/3287610.1016/j.jpcs.2020.109790ElsevierCaMoO4Density functional theoryTerbiumPhotoluminescenceUltrasonic spray pyrolysisPresence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculationsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article2026-03We present a combined experimental and theoretical study to understand the structure and electronic and optical properties of CaMoO4:xTb3+ (x = 1 mol%, 2 mol%, and 4 mol%) microspheres. The microspheres were prepared by ultrasonic spray pyrolysis and characterized by X-ray diffraction (XRD), field-emission gun scanning electron microscopy (FEG-SEM), micro Raman spectroscopy, and photoluminescence (PL) spectroscopy. First-principles quantum mechanical calculations were performed at the density functional theory level to obtain the geometry and electronic properties of CaMoO4:xTb3+ microspheres in the ground electronic state and excited electronic states (singlet and triplet). These results, combined with XRD patterns, indicate that these crystals have a scheelite-type tetragonal structure. The morphology of the CaMoO4:xTb3+(x = 1 mol%, 2 mol%, and 4 mol%) samples was investigated by FEG-SEM, and a spherical shape was found. The optical properties were investigated by UV–vis spectroscopy and PL spectroscopy, and the chromaticity coordinates of these compounds were obtained. The relationships between the PL properties and the Raman spectra indicate that Tb3+-doped CaMoO4 microspheres constitute promising photoluminescent materials for use in new lighting devices. This also allowed us to understand the charge transfer process that happens in the singlet (s) ground state and the singlet (s*) and triplet (t*) excited states, which generates the photoluminescent emissions of the Tb3+-doped CaMoO4 microspheresengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/32876/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/32876/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53123456789/328762024-03-19 01:05:42.489oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2024-03-19T04:05:42Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false |
| dc.title.pt_BR.fl_str_mv |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| title |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| spellingShingle |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations Tranquilin, Ricardo Luis CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis |
| title_short |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| title_full |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| title_fullStr |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| title_full_unstemmed |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| title_sort |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| author |
Tranquilin, Ricardo Luis |
| author_facet |
Tranquilin, Ricardo Luis Oliveira, Marisa Carvalho de Santiago, Anderson de Azevedo Gomes Lovisa, Laura Ximena Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Lazaro, Sergio R. de Almeida, Cláudio Romero Rodrigues de Paskocimas, Carlos Alberto Motta, Fabiana Villela da Delmonte, Maurício Roberto Bomio |
| author_role |
author |
| author2 |
Oliveira, Marisa Carvalho de Santiago, Anderson de Azevedo Gomes Lovisa, Laura Ximena Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Lazaro, Sergio R. de Almeida, Cláudio Romero Rodrigues de Paskocimas, Carlos Alberto Motta, Fabiana Villela da Delmonte, Maurício Roberto Bomio |
| author2_role |
author author author author author author author author author author |
| dc.contributor.author.fl_str_mv |
Tranquilin, Ricardo Luis Oliveira, Marisa Carvalho de Santiago, Anderson de Azevedo Gomes Lovisa, Laura Ximena Ribeiro, Renan Augusto Pontes Silva, Elson Longo da Lazaro, Sergio R. de Almeida, Cláudio Romero Rodrigues de Paskocimas, Carlos Alberto Motta, Fabiana Villela da Delmonte, Maurício Roberto Bomio |
| dc.subject.por.fl_str_mv |
CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis |
| topic |
CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis |
| description |
2026-03 |
| publishDate |
2021 |
| dc.date.accessioned.fl_str_mv |
2021-07-12T23:31:07Z |
| dc.date.issued.fl_str_mv |
2021-02 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
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TRANQUILIN, Ricardo L.; OLIVEIRA, Marisa C.; SANTIAGO, Anderson A. G.; LOVISA, Laura X.; RIBEIRO, Renan A. P.; LONGO, Elson; LAZARO, Sergio R. de; ALMEIDA, Cláudio R. R.; PASKOCIMAS, Carlos A.; MOTTA, Fabiana V. Presence of excited electronic states on terbium incorporation in CaMoO4: insights from experimental synthesis and first-principles calculations. Journal of Physics and Chemistry of Solids, [S.L.], v. 149, p. 109790, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022369720310386 . Acesso em: 14 mai. 2021. http://dx.doi.org/10.1016/j.jpcs.2020.109790. |
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https://repositorio.ufrn.br/handle/123456789/32876 |
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0022-3697 |
| dc.identifier.doi.none.fl_str_mv |
10.1016/j.jpcs.2020.109790 |
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TRANQUILIN, Ricardo L.; OLIVEIRA, Marisa C.; SANTIAGO, Anderson A. G.; LOVISA, Laura X.; RIBEIRO, Renan A. P.; LONGO, Elson; LAZARO, Sergio R. de; ALMEIDA, Cláudio R. R.; PASKOCIMAS, Carlos A.; MOTTA, Fabiana V. Presence of excited electronic states on terbium incorporation in CaMoO4: insights from experimental synthesis and first-principles calculations. Journal of Physics and Chemistry of Solids, [S.L.], v. 149, p. 109790, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022369720310386 . Acesso em: 14 mai. 2021. http://dx.doi.org/10.1016/j.jpcs.2020.109790. 0022-3697 10.1016/j.jpcs.2020.109790 |
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