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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/154661
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:42:44Zoai: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:34982025-09-29 09:42:44.843CONICET 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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13.070432 |