Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations

Autores
Aly, Abeer E.; Fahmy, Heba M.; Medina Chanduvi, Hugo Harold; Gil Rebaza, Arles Víctor; Errico, Leonardo Antonio; Thapa, B.
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu2O NPs) has increased dramaticallyboth in the medical and industrial fields. In the present study, we have used various techniques like, dynamic light scattering(DLS) for particle size, zeta potential determination, X-ray diffraction (XRD), transmission electron microscope (TEM) andscanning electron microscope (SEM) for development and characterization of Cu and Cu2O NPs. We have also performed theab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with theexperimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a betterdescription of Cu and Cu2O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu2Onanocrystals predicts the metallic and semiconducting nature of Cu and Cu2O, respectively. The energy bands and DOS showsstrong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu2O. The optical absorptionresults show that both the Cu2O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nanocrystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirectenergy band gap can be seen above the EF.
Fil: Aly, Abeer E.. El Salam Higher Institution For Engineering And Tech; Egipto
Fil: Fahmy, Heba M.. Faculty Of Science, Cairo University; Egipto
Fil: Medina Chanduvi, Hugo Harold. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
Fil: Thapa, B.. Kuseong College; India
Materia
NANOPARTICLES
DFT
MAGNETISM
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:11336/213559
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical CalculationsAly, Abeer E.Fahmy, Heba M.Medina Chanduvi, Hugo HaroldGil Rebaza, Arles VíctorErrico, Leonardo AntonioThapa, B.NANOPARTICLESDFTMAGNETISMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu2O NPs) has increased dramaticallyboth in the medical and industrial fields. In the present study, we have used various techniques like, dynamic light scattering(DLS) for particle size, zeta potential determination, X-ray diffraction (XRD), transmission electron microscope (TEM) andscanning electron microscope (SEM) for development and characterization of Cu and Cu2O NPs. We have also performed theab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with theexperimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a betterdescription of Cu and Cu2O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu2Onanocrystals predicts the metallic and semiconducting nature of Cu and Cu2O, respectively. The energy bands and DOS showsstrong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu2O. The optical absorptionresults show that both the Cu2O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nanocrystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirectenergy band gap can be seen above the EF.Fil: Aly, Abeer E.. El Salam Higher Institution For Engineering And Tech; EgiptoFil: Fahmy, Heba M.. Faculty Of Science, Cairo University; EgiptoFil: Medina Chanduvi, Hugo Harold. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; ArgentinaFil: Thapa, B.. Kuseong College; IndiaSciencePG2022-06info: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/11336/213559Aly, Abeer E.; Fahmy, Heba M.; Medina Chanduvi, Hugo Harold; Gil Rebaza, Arles Víctor; Errico, Leonardo Antonio; et al.; Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations; SciencePG; American Journal of Nano Research and Applications; 10; 1; 6-2022; 9-132575-37542575-3738CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.11648/j.nano.20221001.12info:eu-repo/semantics/altIdentifier/url/https://www.sciencepublishinggroup.com/journal/paperinfo?journalid=226&doi=10.11648/j.nano.20221001.12info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:42:58Zoai:ri.conicet.gov.ar:11336/213559instacron: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 09:42:59.006CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
title Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
spellingShingle Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
Aly, Abeer E.
NANOPARTICLES
DFT
MAGNETISM
title_short Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
title_full Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
title_fullStr Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
title_full_unstemmed Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
title_sort Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
dc.creator.none.fl_str_mv Aly, Abeer E.
Fahmy, Heba M.
Medina Chanduvi, Hugo Harold
Gil Rebaza, Arles Víctor
Errico, Leonardo Antonio
Thapa, B.
author Aly, Abeer E.
author_facet Aly, Abeer E.
Fahmy, Heba M.
Medina Chanduvi, Hugo Harold
Gil Rebaza, Arles Víctor
Errico, Leonardo Antonio
Thapa, B.
author_role author
author2 Fahmy, Heba M.
Medina Chanduvi, Hugo Harold
Gil Rebaza, Arles Víctor
Errico, Leonardo Antonio
Thapa, B.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv NANOPARTICLES
DFT
MAGNETISM
topic NANOPARTICLES
DFT
MAGNETISM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu2O NPs) has increased dramaticallyboth in the medical and industrial fields. In the present study, we have used various techniques like, dynamic light scattering(DLS) for particle size, zeta potential determination, X-ray diffraction (XRD), transmission electron microscope (TEM) andscanning electron microscope (SEM) for development and characterization of Cu and Cu2O NPs. We have also performed theab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with theexperimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a betterdescription of Cu and Cu2O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu2Onanocrystals predicts the metallic and semiconducting nature of Cu and Cu2O, respectively. The energy bands and DOS showsstrong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu2O. The optical absorptionresults show that both the Cu2O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nanocrystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirectenergy band gap can be seen above the EF.
Fil: Aly, Abeer E.. El Salam Higher Institution For Engineering And Tech; Egipto
Fil: Fahmy, Heba M.. Faculty Of Science, Cairo University; Egipto
Fil: Medina Chanduvi, Hugo Harold. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
Fil: Thapa, B.. Kuseong College; India
description The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu2O NPs) has increased dramaticallyboth in the medical and industrial fields. In the present study, we have used various techniques like, dynamic light scattering(DLS) for particle size, zeta potential determination, X-ray diffraction (XRD), transmission electron microscope (TEM) andscanning electron microscope (SEM) for development and characterization of Cu and Cu2O NPs. We have also performed theab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with theexperimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a betterdescription of Cu and Cu2O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu2Onanocrystals predicts the metallic and semiconducting nature of Cu and Cu2O, respectively. The energy bands and DOS showsstrong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu2O. The optical absorptionresults show that both the Cu2O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nanocrystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirectenergy band gap can be seen above the EF.
publishDate 2022
dc.date.none.fl_str_mv 2022-06
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/11336/213559
Aly, Abeer E.; Fahmy, Heba M.; Medina Chanduvi, Hugo Harold; Gil Rebaza, Arles Víctor; Errico, Leonardo Antonio; et al.; Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations; SciencePG; American Journal of Nano Research and Applications; 10; 1; 6-2022; 9-13
2575-3754
2575-3738
CONICET Digital
CONICET
url http://hdl.handle.net/11336/213559
identifier_str_mv Aly, Abeer E.; Fahmy, Heba M.; Medina Chanduvi, Hugo Harold; Gil Rebaza, Arles Víctor; Errico, Leonardo Antonio; et al.; Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations; SciencePG; American Journal of Nano Research and Applications; 10; 1; 6-2022; 9-13
2575-3754
2575-3738
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.11648/j.nano.20221001.12
info:eu-repo/semantics/altIdentifier/url/https://www.sciencepublishinggroup.com/journal/paperinfo?journalid=226&doi=10.11648/j.nano.20221001.12
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 SciencePG
publisher.none.fl_str_mv SciencePG
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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