First principles calculations and experimental study of the optical properties of Ni-doped ZnS

Autores
Rodríguez Sotelo, Sindy Julieth; Zandalazini, Carlos Ivan; Navarro, J.; Vadiraj, K T; Albanesi, Eduardo Aldo
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Zinc sulphide doped with nickel (Ni:ZnS) has many applications in different fields like materials science, electronics, optics, and other industrial applications. Experimentally, a large variety of methods have been developed for Ni:ZnS synthesizing, where the chemical synthesis with capping agent is most successful, but has disadvantages like purity and the low performance. In addition, since there is not also much theoretical information about its features, the electronic and optical response of Ni:ZnS were studied, both experimentally by x-ray diffractometry (XRD), transmission electron microscopy (HR-TEM), and x-ray photoelectron spectroscopy (XPS) and theoretically by means of the density functional theory (DFT) calculations, giving an unified understanding of the electrooptical performance of this compound. In the same way, the importance of the inclusion of Ni impurities in the structure was studied and analyzed by the inclusion of a Hubbard potential in the calculations.We found that the optimalUvalue for Ni atoms is 4 eVin agreement with experimental results obtained by XPS. The dielectric function (ε2) for pure and doped systems showed that the influence of the Ni atom is mainly given in the range of low energy regions (E<6 eV), where the new peaks are associated to transitions that include the impurity band states.
Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Zandalazini, Carlos Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Navarro, J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Vadiraj, K T. Department Of Studies In Environmental Science,;
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Materia
ZINC SULPHIDE
NICKEL-DOPED
XRD
XPS
DENSITY FUNCTIONAL THEORY
HUBBARD POTENTIAL
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/110982
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/110982
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling First principles calculations and experimental study of the optical properties of Ni-doped ZnSRodríguez Sotelo, Sindy JuliethZandalazini, Carlos IvanNavarro, J.Vadiraj, K TAlbanesi, Eduardo AldoZINC SULPHIDENICKEL-DOPEDXRDXPSDENSITY FUNCTIONAL THEORYHUBBARD POTENTIALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Zinc sulphide doped with nickel (Ni:ZnS) has many applications in different fields like materials science, electronics, optics, and other industrial applications. Experimentally, a large variety of methods have been developed for Ni:ZnS synthesizing, where the chemical synthesis with capping agent is most successful, but has disadvantages like purity and the low performance. In addition, since there is not also much theoretical information about its features, the electronic and optical response of Ni:ZnS were studied, both experimentally by x-ray diffractometry (XRD), transmission electron microscopy (HR-TEM), and x-ray photoelectron spectroscopy (XPS) and theoretically by means of the density functional theory (DFT) calculations, giving an unified understanding of the electrooptical performance of this compound. In the same way, the importance of the inclusion of Ni impurities in the structure was studied and analyzed by the inclusion of a Hubbard potential in the calculations.We found that the optimalUvalue for Ni atoms is 4 eVin agreement with experimental results obtained by XPS. The dielectric function (ε2) for pure and doped systems showed that the influence of the Ni atom is mainly given in the range of low energy regions (E<6 eV), where the new peaks are associated to transitions that include the impurity band states.Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaFil: Zandalazini, Carlos Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaFil: Navarro, J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaFil: Vadiraj, K T. Department Of Studies In Environmental Science,; Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaIOP Publishing Ltd.2019-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/110982Rodríguez Sotelo, Sindy Julieth; Zandalazini, Carlos Ivan; Navarro, J.; Vadiraj, K T; Albanesi, Eduardo Aldo; First principles calculations and experimental study of the optical properties of Ni-doped ZnS; IOP Publishing Ltd.; Materials Research Express; 7; 1; 12-2019; 1-92053-1591CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/2053-1591/ab5cd2info:eu-repo/semantics/altIdentifier/doi/10.1088/2053-1591/ab5cd2info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:47:25Zoai:ri.conicet.gov.ar:11336/110982instacron: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 10:47:25.824CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First principles calculations and experimental study of the optical properties of Ni-doped ZnS
title First principles calculations and experimental study of the optical properties of Ni-doped ZnS
spellingShingle First principles calculations and experimental study of the optical properties of Ni-doped ZnS
Rodríguez Sotelo, Sindy Julieth
ZINC SULPHIDE
NICKEL-DOPED
XRD
XPS
DENSITY FUNCTIONAL THEORY
HUBBARD POTENTIAL
title_short First principles calculations and experimental study of the optical properties of Ni-doped ZnS
title_full First principles calculations and experimental study of the optical properties of Ni-doped ZnS
title_fullStr First principles calculations and experimental study of the optical properties of Ni-doped ZnS
title_full_unstemmed First principles calculations and experimental study of the optical properties of Ni-doped ZnS
title_sort First principles calculations and experimental study of the optical properties of Ni-doped ZnS
dc.creator.none.fl_str_mv Rodríguez Sotelo, Sindy Julieth
Zandalazini, Carlos Ivan
Navarro, J.
Vadiraj, K T
Albanesi, Eduardo Aldo
author Rodríguez Sotelo, Sindy Julieth
author_facet Rodríguez Sotelo, Sindy Julieth
Zandalazini, Carlos Ivan
Navarro, J.
Vadiraj, K T
Albanesi, Eduardo Aldo
author_role author
author2 Zandalazini, Carlos Ivan
Navarro, J.
Vadiraj, K T
Albanesi, Eduardo Aldo
author2_role author
author
author
author
dc.subject.none.fl_str_mv ZINC SULPHIDE
NICKEL-DOPED
XRD
XPS
DENSITY FUNCTIONAL THEORY
HUBBARD POTENTIAL
topic ZINC SULPHIDE
NICKEL-DOPED
XRD
XPS
DENSITY FUNCTIONAL THEORY
HUBBARD POTENTIAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Zinc sulphide doped with nickel (Ni:ZnS) has many applications in different fields like materials science, electronics, optics, and other industrial applications. Experimentally, a large variety of methods have been developed for Ni:ZnS synthesizing, where the chemical synthesis with capping agent is most successful, but has disadvantages like purity and the low performance. In addition, since there is not also much theoretical information about its features, the electronic and optical response of Ni:ZnS were studied, both experimentally by x-ray diffractometry (XRD), transmission electron microscopy (HR-TEM), and x-ray photoelectron spectroscopy (XPS) and theoretically by means of the density functional theory (DFT) calculations, giving an unified understanding of the electrooptical performance of this compound. In the same way, the importance of the inclusion of Ni impurities in the structure was studied and analyzed by the inclusion of a Hubbard potential in the calculations.We found that the optimalUvalue for Ni atoms is 4 eVin agreement with experimental results obtained by XPS. The dielectric function (ε2) for pure and doped systems showed that the influence of the Ni atom is mainly given in the range of low energy regions (E<6 eV), where the new peaks are associated to transitions that include the impurity band states.
Fil: Rodríguez Sotelo, Sindy Julieth. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Zandalazini, Carlos Ivan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Navarro, J.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Vadiraj, K T. Department Of Studies In Environmental Science,;
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
description Zinc sulphide doped with nickel (Ni:ZnS) has many applications in different fields like materials science, electronics, optics, and other industrial applications. Experimentally, a large variety of methods have been developed for Ni:ZnS synthesizing, where the chemical synthesis with capping agent is most successful, but has disadvantages like purity and the low performance. In addition, since there is not also much theoretical information about its features, the electronic and optical response of Ni:ZnS were studied, both experimentally by x-ray diffractometry (XRD), transmission electron microscopy (HR-TEM), and x-ray photoelectron spectroscopy (XPS) and theoretically by means of the density functional theory (DFT) calculations, giving an unified understanding of the electrooptical performance of this compound. In the same way, the importance of the inclusion of Ni impurities in the structure was studied and analyzed by the inclusion of a Hubbard potential in the calculations.We found that the optimalUvalue for Ni atoms is 4 eVin agreement with experimental results obtained by XPS. The dielectric function (ε2) for pure and doped systems showed that the influence of the Ni atom is mainly given in the range of low energy regions (E<6 eV), where the new peaks are associated to transitions that include the impurity band states.
publishDate 2019
dc.date.none.fl_str_mv 2019-12
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/11336/110982
Rodríguez Sotelo, Sindy Julieth; Zandalazini, Carlos Ivan; Navarro, J.; Vadiraj, K T; Albanesi, Eduardo Aldo; First principles calculations and experimental study of the optical properties of Ni-doped ZnS; IOP Publishing Ltd.; Materials Research Express; 7; 1; 12-2019; 1-9
2053-1591
CONICET Digital
CONICET
url http://hdl.handle.net/11336/110982
identifier_str_mv Rodríguez Sotelo, Sindy Julieth; Zandalazini, Carlos Ivan; Navarro, J.; Vadiraj, K T; Albanesi, Eduardo Aldo; First principles calculations and experimental study of the optical properties of Ni-doped ZnS; IOP Publishing Ltd.; Materials Research Express; 7; 1; 12-2019; 1-9
2053-1591
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/2053-1591/ab5cd2
info:eu-repo/semantics/altIdentifier/doi/10.1088/2053-1591/ab5cd2
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing Ltd.
publisher.none.fl_str_mv IOP Publishing Ltd.
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 13.070432

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