Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments

Detalhes bibliográficos
Autor(a) principal: Gouveia, Amanda Fernandes
Data de Publicação: 2021
Outros Autores: San Miguel Barrera, Miguel Angel, 1968-
Tipo de documento: Artigo
Título da fonte: Repositório da Produção Científica e Intelectual da Unicamp
Texto Completo: https://hdl.handle.net/20.500.12733/7650
Resumo: Agradecimentos: This study was funded in part by Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP (2013/07296-2; 2016/23891-6; 2019/01732-1), FINEP, Conselho Nacional de Desenvolvimento Científico e Tecnológico, and CAPES. This study used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont). J.A. acknowledges Universitat Jaume I (project UJI-B2019-30), and the Ministerio de Ciencia, Innovación y Universidades (Spain) (project PGC2018094417-B-I00) for financially supporting this research. Special acknowledgment to Professor Mateus M. Ferrer from the Federal University of Pelotas for the partnership in the idealization of the map of morphology. The valuable help of Lara Kelly Ribeiro from the UFSCar for help in improving the final version of the figures, as well as the contribution of Dra. Nadia G. Macedo and Dra. Camila C. de Foggi in the subsections of a-Ag2WO4 and ß-Ag2MoO4 materials, respectively
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spelling Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experimentsMorfologiaTeoria do funcional de densidadeAtividade fotocatalíticaMorphologyDensity functional theoryPhotocatalytic activityWulff constructionBiocide activityArtigo de pesquisaAgradecimentos: This study was funded in part by Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP (2013/07296-2; 2016/23891-6; 2019/01732-1), FINEP, Conselho Nacional de Desenvolvimento Científico e Tecnológico, and CAPES. This study used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont). J.A. acknowledges Universitat Jaume I (project UJI-B2019-30), and the Ministerio de Ciencia, Innovación y Universidades (Spain) (project PGC2018094417-B-I00) for financially supporting this research. Special acknowledgment to Professor Mateus M. Ferrer from the Federal University of Pelotas for the partnership in the idealization of the map of morphology. The valuable help of Lara Kelly Ribeiro from the UFSCar for help in improving the final version of the figures, as well as the contribution of Dra. Nadia G. Macedo and Dra. Camila C. de Foggi in the subsections of a-Ag2WO4 and ß-Ag2MoO4 materials, respectivelyAbstract: Morphology control of multifunctional semiconductor materials is a significant topic since it directly impacts the physical and chemical properties in catalysis, photonics, energy conversion, and other applications. Therefore, the characterization and the control of the morphology of (nano)materials is of fundamental importance in materials science and nanotechnology. Deep insights into the chemical nature of surface energy, composition, structure, and electronic properties of the exposed surfaces that constitute the crystal morphology are important to achieve a rational design of solid materials with desired morphologies and functionalities such as electronic properties and catalytic performances and biocide activity. The morphologies are determined by the values of surface energies of different families of crystal planes, calculated by density functional theory and Wulff construction by a ‘brute-force’ method. As part of the special issue on Rising Stars in Computational Materials Science, this work presents computational studies coupled with field emission scanning electron microscopy images that reflect their utility as an effective method for exploring a vast array of morphologies, allowing for a rigorous investigation of surface structures. We have demonstrated that the simulated morphologies from present models match the experimental results quite well. Based on this good agreement in terms of geometric structure and relative stability, we propose a new concept to describe the atomic coordination environment of surface atoms, to find a relationship between the material properties (photocatalytic and biocide activities) and the exposed surface at the morphology, as well as to present reasons for the generation of reactive oxygen species in the a-Ag2WO4 and ß-Ag2MoO4 materials. This strategy offers not only a rationalization and explanation of the behaviors and properties of the materials but also can be used to explain the corresponding action mechanismCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPFechadoUNIVERSIDADE ESTADUAL DE CAMPINASGouveia, Amanda FernandesSan Miguel Barrera, Miguel Angel, 1968-2021info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.12733/7650GOUVEIA, Amanda Fernandes; SAN MIGUEL BARRERA, Miguel Angel. Modulating the properties of multifunctional semiconductors by means of morphology: theory meets experiments. Computational materials science. Amsterdam : Elsevier, 2021. Vol. 188, (Feb., 2021), n. art. 110217, p. 1-11. Disponível em: https://hdl.handle.net/20.500.12733/7650. Acesso em: 24 mai. 2023.Inglêshttps://repositorio.unicamp.br/acervo/detalhe/1260445reponame:Repositório da Produção Científica e Intelectual da Unicampinstname:Universidade Estadual de Campinas (UNICAMP)instacron:UNICAMPinfo:eu-repo/semantics/openAccess2023-02-27T15:29:51Zoai:https://www.repositorio.unicamp.br/:1260445Repositório InstitucionalPUBhttp://repositorio.unicamp.br/oai/requestreposip@unicamp.bropendoar:2023-02-27T15:29:51Repositório da Produção Científica e Intelectual da Unicamp - Universidade Estadual de Campinas (UNICAMP)false
dc.title.none.fl_str_mv Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
title Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
spellingShingle Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
Gouveia, Amanda Fernandes
Morfologia
Teoria do funcional de densidade
Atividade fotocatalítica
Morphology
Density functional theory
Photocatalytic activity
Wulff construction
Biocide activity
Artigo de pesquisa
title_short Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
title_full Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
title_fullStr Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
title_full_unstemmed Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
title_sort Modulating the properties of multifunctional semiconductors by means of morphology : theory meets experiments
author Gouveia, Amanda Fernandes
author_facet Gouveia, Amanda Fernandes
San Miguel Barrera, Miguel Angel, 1968-
author_role author
author2 San Miguel Barrera, Miguel Angel, 1968-
author2_role author
dc.contributor.none.fl_str_mv UNIVERSIDADE ESTADUAL DE CAMPINAS
dc.contributor.author.fl_str_mv Gouveia, Amanda Fernandes
San Miguel Barrera, Miguel Angel, 1968-
dc.subject.por.fl_str_mv Morfologia
Teoria do funcional de densidade
Atividade fotocatalítica
Morphology
Density functional theory
Photocatalytic activity
Wulff construction
Biocide activity
Artigo de pesquisa
topic Morfologia
Teoria do funcional de densidade
Atividade fotocatalítica
Morphology
Density functional theory
Photocatalytic activity
Wulff construction
Biocide activity
Artigo de pesquisa
description Agradecimentos: This study was funded in part by Fundação de Amparo à Pesquisa do Estado de São Paulo - FAPESP (2013/07296-2; 2016/23891-6; 2019/01732-1), FINEP, Conselho Nacional de Desenvolvimento Científico e Tecnológico, and CAPES. This study used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont). J.A. acknowledges Universitat Jaume I (project UJI-B2019-30), and the Ministerio de Ciencia, Innovación y Universidades (Spain) (project PGC2018094417-B-I00) for financially supporting this research. Special acknowledgment to Professor Mateus M. Ferrer from the Federal University of Pelotas for the partnership in the idealization of the map of morphology. The valuable help of Lara Kelly Ribeiro from the UFSCar for help in improving the final version of the figures, as well as the contribution of Dra. Nadia G. Macedo and Dra. Camila C. de Foggi in the subsections of a-Ag2WO4 and ß-Ag2MoO4 materials, respectively
publishDate 2021
dc.date.none.fl_str_mv 2021
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 https://hdl.handle.net/20.500.12733/7650
GOUVEIA, Amanda Fernandes; SAN MIGUEL BARRERA, Miguel Angel. Modulating the properties of multifunctional semiconductors by means of morphology: theory meets experiments. Computational materials science. Amsterdam : Elsevier, 2021. Vol. 188, (Feb., 2021), n. art. 110217, p. 1-11. Disponível em: https://hdl.handle.net/20.500.12733/7650. Acesso em: 24 mai. 2023.
url https://hdl.handle.net/20.500.12733/7650
identifier_str_mv GOUVEIA, Amanda Fernandes; SAN MIGUEL BARRERA, Miguel Angel. Modulating the properties of multifunctional semiconductors by means of morphology: theory meets experiments. Computational materials science. Amsterdam : Elsevier, 2021. Vol. 188, (Feb., 2021), n. art. 110217, p. 1-11. Disponível em: https://hdl.handle.net/20.500.12733/7650. Acesso em: 24 mai. 2023.
dc.language.iso.fl_str_mv Inglês
language_invalid_str_mv Inglês
dc.relation.none.fl_str_mv https://repositorio.unicamp.br/acervo/detalhe/1260445
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório da Produção Científica e Intelectual da Unicamp
instname:Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMP
instname_str Universidade Estadual de Campinas (UNICAMP)
instacron_str UNICAMP
institution UNICAMP
reponame_str Repositório da Produção Científica e Intelectual da Unicamp
collection Repositório da Produção Científica e Intelectual da Unicamp
repository.name.fl_str_mv Repositório da Produção Científica e Intelectual da Unicamp - Universidade Estadual de Campinas (UNICAMP)
repository.mail.fl_str_mv reposip@unicamp.br
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