Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations
We 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-e...
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ri-123456789-328762024-03-19T04:05:42Z Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations 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 CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis We 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 microspheres 2026-03 2021-07-12T23:31:07Z 2021-02 article 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 https://repositorio.ufrn.br/handle/123456789/32876 10.1016/j.jpcs.2020.109790 en Elsevier |
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| language |
English |
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CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis |
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CaMoO4 Density functional theory Terbium Photoluminescence Ultrasonic spray pyrolysis 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 Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| description |
We 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 microspheres |
| format |
article |
| author |
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_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_sort |
Tranquilin, Ricardo Luis |
| title |
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations |
| 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 |
| publisher |
Elsevier |
| publishDate |
2021 |
| url |
https://repositorio.ufrn.br/handle/123456789/32876 |
| work_keys_str_mv |
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| _version_ |
1797696688170729472 |