Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

Autores
Apaolaza, Agustín; Richard, Diego; Tejerina, Matías Rubén
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.
Fil: Apaolaza, Agustín. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Richard, Diego. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; Argentina
Fil: Tejerina, Matías Rubén. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; Argentina
Materia
ZNO
STRUCTURE
OPTICAL PROPERTIES
ELECTRONIC-STRUCTURE CALCULATIONS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/154661
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approachApaolaza, AgustínRichard, DiegoTejerina, Matías RubénZNOSTRUCTUREOPTICAL PROPERTIESELECTRONIC-STRUCTURE CALCULATIONShttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.Fil: Apaolaza, Agustín. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaFil: Richard, Diego. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; ArgentinaFil: Tejerina, Matías Rubén. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; ArgentinaUniversity of Novi Sad2020-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/154661Apaolaza, Agustín; Richard, Diego; Tejerina, Matías Rubén; Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach; University of Novi Sad; Processing and Application of Ceramics; 14; 4; 12-2020; 362-3712406-1034CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.2298/PAC2004362Ainfo:eu-repo/semantics/altIdentifier/url/http://www.doiserbia.nb.rs/Article.aspx?ID=1820-61312004362A#.Yk8BUHjMKJAinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:11:21Zoai:ri.conicet.gov.ar:11336/154661instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:11:21.92CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
title Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
spellingShingle Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
Apaolaza, Agustín
ZNO
STRUCTURE
OPTICAL PROPERTIES
ELECTRONIC-STRUCTURE CALCULATIONS
title_short Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
title_full Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
title_fullStr Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
title_full_unstemmed Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
title_sort Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
dc.creator.none.fl_str_mv Apaolaza, Agustín
Richard, Diego
Tejerina, Matías Rubén
author Apaolaza, Agustín
author_facet Apaolaza, Agustín
Richard, Diego
Tejerina, Matías Rubén
author_role author
author2 Richard, Diego
Tejerina, Matías Rubén
author2_role author
author
dc.subject.none.fl_str_mv ZNO
STRUCTURE
OPTICAL PROPERTIES
ELECTRONIC-STRUCTURE CALCULATIONS
topic ZNO
STRUCTURE
OPTICAL PROPERTIES
ELECTRONIC-STRUCTURE CALCULATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.
Fil: Apaolaza, Agustín. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Richard, Diego. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; Argentina
Fil: Tejerina, Matías Rubén. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Tecnología de Recursos Minerales y Cerámica. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Tecnología de Recursos Minerales y Cerámica; Argentina
description In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.
publishDate 2020
dc.date.none.fl_str_mv 2020-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/154661
Apaolaza, Agustín; Richard, Diego; Tejerina, Matías Rubén; Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach; University of Novi Sad; Processing and Application of Ceramics; 14; 4; 12-2020; 362-371
2406-1034
CONICET Digital
CONICET
url http://hdl.handle.net/11336/154661
identifier_str_mv Apaolaza, Agustín; Richard, Diego; Tejerina, Matías Rubén; Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach; University of Novi Sad; Processing and Application of Ceramics; 14; 4; 12-2020; 362-371
2406-1034
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.2298/PAC2004362A
info:eu-repo/semantics/altIdentifier/url/http://www.doiserbia.nb.rs/Article.aspx?ID=1820-61312004362A#.Yk8BUHjMKJA
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv University of Novi Sad
publisher.none.fl_str_mv University of Novi Sad
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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