Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNIFESP |
Texto Completo: | https://dx.doi.org/10.3390/molecules22071142 https://repositorio.unifesp.br/handle/11600/53552 |
Resumo: | Iron-doped bismuth sulphide (Bi2-xFexS3) nanocrystals have been successfully synthesized in a glass matrix using the fusion method. Transmission electron microscopy images and energy dispersive spectroscopy data clearly show that nanocrystals are formed with an average diameter of 7-9 nm, depending on the thermic treatment time, and contain Fe in their chemical composition. Magnetic force microscopy measurements show magnetic phase contrast patterns, providing further evidence of Fe incorporation in the nanocrystal structure. The electron paramagnetic resonance spectra displayed Fe3+ typical characteristics, with spin of 5/2 in the 3d(5) electronic state, thereby confirming the expected trivalent state of Fe ions in the Bi2S3 host structure. Results from the spin polarized density functional theory simulations, for the bulk Fe-doped Bi2S3 counterpart, corroborate the experimental fact that the volume of the unit cell decreases with Fe substitutionally doping at Bi1 and Bi2 sites. The Bader charge analysis indicated a pseudo valency charge of 1.322| e | on Fe-Bi1 and 1.306 | e | on Fe-Bi2 ions, and a spin contribution for the magnetic moment of 5.0 mu(B) per unit cell containing one Fe atom. Electronic band structures showed that the (indirect) band gap changes from 1.17 eV for Bi2S3 bulk to 0.71 eV (0.74 eV) for Bi2S3: Fe-Bi1 (Bi2S3: Fe-Bi2). These results are compatible with the 3d(5) high-spin state of Fe3+, and are in agreement with the experimental results, within the density functional theory accuracy. |
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Silva, Ricardo SouzaMikhail, Hanna DeganiGuimaraes, Eder ViníciusGonçalves, Elis ReginaCano, Nilo Francisco [UNIFESP]Dantas, Noelio OliveiraUniversidade Federal de São Paulo (UNIFESP)2020-06-26T16:30:27Z2020-06-26T16:30:27Z2017https://dx.doi.org/10.3390/molecules22071142Molecules. Basel, v. 22, n. 7, p. -, 2017.1420-3049https://repositorio.unifesp.br/handle/11600/53552WOS000406621300116.pdf10.3390/molecules22071142WOS:000406621300116Iron-doped bismuth sulphide (Bi2-xFexS3) nanocrystals have been successfully synthesized in a glass matrix using the fusion method. Transmission electron microscopy images and energy dispersive spectroscopy data clearly show that nanocrystals are formed with an average diameter of 7-9 nm, depending on the thermic treatment time, and contain Fe in their chemical composition. Magnetic force microscopy measurements show magnetic phase contrast patterns, providing further evidence of Fe incorporation in the nanocrystal structure. The electron paramagnetic resonance spectra displayed Fe3+ typical characteristics, with spin of 5/2 in the 3d(5) electronic state, thereby confirming the expected trivalent state of Fe ions in the Bi2S3 host structure. Results from the spin polarized density functional theory simulations, for the bulk Fe-doped Bi2S3 counterpart, corroborate the experimental fact that the volume of the unit cell decreases with Fe substitutionally doping at Bi1 and Bi2 sites. The Bader charge analysis indicated a pseudo valency charge of 1.322| e | on Fe-Bi1 and 1.306 | e | on Fe-Bi2 ions, and a spin contribution for the magnetic moment of 5.0 mu(B) per unit cell containing one Fe atom. Electronic band structures showed that the (indirect) band gap changes from 1.17 eV for Bi2S3 bulk to 0.71 eV (0.74 eV) for Bi2S3: Fe-Bi1 (Bi2S3: Fe-Bi2). These results are compatible with the 3d(5) high-spin state of Fe3+, and are in agreement with the experimental results, within the density functional theory accuracy.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)Rede Mineira de Quimica (RQ-MG)Univ Fed Triangulo Mineiro, ICENE, Dept Fis, BR-38025180 Uberaba, MG, BrazilUniv Fed Triangulo Mineiro, ICTE, Dept Engn Mecan, BR-38064200 Uberaba, MG, BrazilUniv Fed Sao Paulo, Inst Mar, BR-11070100 Sao Paulo, BrazilUniv Fed Uberlandia, Inst Fis, LNMIS, BR-38400902 Uberlandia, MG, BrazilUniv Fed Sao Paulo, Inst Mar, BR-11070100 Sao Paulo, BrazilFAPEMIG: CEX-RED-00010-4Web of Science-engMdpi AgMoleculesFe-doped bismuth sulphideNanocrystal synthesisDensity functional theorySynthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrixinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleBasel227info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UNIFESPinstname:Universidade Federal de São Paulo (UNIFESP)instacron:UNIFESPORIGINALWOS000406621300116.pdfapplication/pdf2621844${dspace.ui.url}/bitstream/11600/53552/1/WOS000406621300116.pdff12f21e886aea2eb82823312c1340eb1MD51open accessTEXTWOS000406621300116.pdf.txtWOS000406621300116.pdf.txtExtracted texttext/plain39435${dspace.ui.url}/bitstream/11600/53552/5/WOS000406621300116.pdf.txt4fa424ec506fa9551aa84687029a1fe9MD55open accessTHUMBNAILWOS000406621300116.pdf.jpgWOS000406621300116.pdf.jpgIM Thumbnailimage/jpeg6601${dspace.ui.url}/bitstream/11600/53552/7/WOS000406621300116.pdf.jpg4c8d1c877c031cf641e7e4539da63a20MD57open access11600/535522023-06-05 19:39:51.543open accessoai:repositorio.unifesp.br:11600/53552Repositório InstitucionalPUBhttp://www.repositorio.unifesp.br/oai/requestopendoar:34652023-06-05T22:39:51Repositório Institucional da UNIFESP - Universidade Federal de São Paulo (UNIFESP)false |
dc.title.en.fl_str_mv |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
title |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
spellingShingle |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix Silva, Ricardo Souza Fe-doped bismuth sulphide Nanocrystal synthesis Density functional theory |
title_short |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
title_full |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
title_fullStr |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
title_full_unstemmed |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
title_sort |
Synthesis and Study of Fe-Doped Bi2S3 Semimagnetic Nanocrystals Embedded in a Glass Matrix |
author |
Silva, Ricardo Souza |
author_facet |
Silva, Ricardo Souza Mikhail, Hanna Degani Guimaraes, Eder Vinícius Gonçalves, Elis Regina Cano, Nilo Francisco [UNIFESP] Dantas, Noelio Oliveira |
author_role |
author |
author2 |
Mikhail, Hanna Degani Guimaraes, Eder Vinícius Gonçalves, Elis Regina Cano, Nilo Francisco [UNIFESP] Dantas, Noelio Oliveira |
author2_role |
author author author author author |
dc.contributor.institution.none.fl_str_mv |
Universidade Federal de São Paulo (UNIFESP) |
dc.contributor.author.fl_str_mv |
Silva, Ricardo Souza Mikhail, Hanna Degani Guimaraes, Eder Vinícius Gonçalves, Elis Regina Cano, Nilo Francisco [UNIFESP] Dantas, Noelio Oliveira |
dc.subject.eng.fl_str_mv |
Fe-doped bismuth sulphide Nanocrystal synthesis Density functional theory |
topic |
Fe-doped bismuth sulphide Nanocrystal synthesis Density functional theory |
description |
Iron-doped bismuth sulphide (Bi2-xFexS3) nanocrystals have been successfully synthesized in a glass matrix using the fusion method. Transmission electron microscopy images and energy dispersive spectroscopy data clearly show that nanocrystals are formed with an average diameter of 7-9 nm, depending on the thermic treatment time, and contain Fe in their chemical composition. Magnetic force microscopy measurements show magnetic phase contrast patterns, providing further evidence of Fe incorporation in the nanocrystal structure. The electron paramagnetic resonance spectra displayed Fe3+ typical characteristics, with spin of 5/2 in the 3d(5) electronic state, thereby confirming the expected trivalent state of Fe ions in the Bi2S3 host structure. Results from the spin polarized density functional theory simulations, for the bulk Fe-doped Bi2S3 counterpart, corroborate the experimental fact that the volume of the unit cell decreases with Fe substitutionally doping at Bi1 and Bi2 sites. The Bader charge analysis indicated a pseudo valency charge of 1.322| e | on Fe-Bi1 and 1.306 | e | on Fe-Bi2 ions, and a spin contribution for the magnetic moment of 5.0 mu(B) per unit cell containing one Fe atom. Electronic band structures showed that the (indirect) band gap changes from 1.17 eV for Bi2S3 bulk to 0.71 eV (0.74 eV) for Bi2S3: Fe-Bi1 (Bi2S3: Fe-Bi2). These results are compatible with the 3d(5) high-spin state of Fe3+, and are in agreement with the experimental results, within the density functional theory accuracy. |
publishDate |
2017 |
dc.date.issued.fl_str_mv |
2017 |
dc.date.accessioned.fl_str_mv |
2020-06-26T16:30:27Z |
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2020-06-26T16:30:27Z |
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dc.identifier.].fl_str_mv |
https://dx.doi.org/10.3390/molecules22071142 |
dc.identifier.citation.fl_str_mv |
Molecules. Basel, v. 22, n. 7, p. -, 2017. |
dc.identifier.uri.fl_str_mv |
https://repositorio.unifesp.br/handle/11600/53552 |
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1420-3049 |
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WOS000406621300116.pdf |
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10.3390/molecules22071142 |
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WOS:000406621300116 |
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https://dx.doi.org/10.3390/molecules22071142 https://repositorio.unifesp.br/handle/11600/53552 |
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Molecules. Basel, v. 22, n. 7, p. -, 2017. 1420-3049 WOS000406621300116.pdf 10.3390/molecules22071142 WOS:000406621300116 |
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