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

The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu₂O NPs) has increased dramatically both 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 d...

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Autores principales: Aly, Abeer E., Fahmy, Heba M., Medina Chanduví, Hugo Harold, Gil Rebaza, Arles Víctor, Thapa, B., Shankar, A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2022
Materias:
Ciencias Exactas
Física
Cu Nanoparticles
Cu₂O Nanoparticles
X-ray Diffraction
Density Functional Theory
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/162194
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-162194
record_format dspace
spelling I19-R120-10915-1621942024-02-02T20:08:12Z http://sedici.unlp.edu.ar/handle/10915/162194 Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations Aly, Abeer E. Fahmy, Heba M. Medina Chanduví, Hugo Harold Gil Rebaza, Arles Víctor Thapa, B. Shankar, A. 2022 2024-02-02T12:47:06Z en Ciencias Exactas Física Cu Nanoparticles Cu₂O Nanoparticles X-ray Diffraction Density Functional Theory The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu₂O NPs) has increased dramatically both 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) and scanning electron microscope (SEM) for development and characterization of Cu and Cu₂O NPs. We have also performed the ab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with the experimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a better description of Cu and Cu₂O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu₂O nanocrystals predicts the metallic and semiconducting nature of Cu and Cu₂O, respectively. The energy bands and DOS shows strong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu₂O. The optical absorption results show that both the Cu₂O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nano crystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirect energy band gap can be seen above the EF. Facultad de Ciencias Exactas Instituto de Física La Plata Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf 9-13
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
Cu Nanoparticles
Cu₂O Nanoparticles
X-ray Diffraction
Density Functional Theory
spellingShingle Ciencias Exactas
Física
Cu Nanoparticles
Cu₂O Nanoparticles
X-ray Diffraction
Density Functional Theory
Aly, Abeer E.
Fahmy, Heba M.
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Thapa, B.
Shankar, A.
Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
topic_facet Ciencias Exactas
Física
Cu Nanoparticles
Cu₂O Nanoparticles
X-ray Diffraction
Density Functional Theory
description The use of copper nanoparticles (Cu NPs) and copper oxide nanoparticles (Cu₂O NPs) has increased dramatically both 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) and scanning electron microscope (SEM) for development and characterization of Cu and Cu₂O NPs. We have also performed the ab-initio calculations based on the density functional theory (DFT) where the theoretical results are in well accordance with the experimental reports. The Hubbard correction is included over the generalized gradient approximation (GGA) for a better description of Cu and Cu₂O NPs. The plot of densities of states (DOS) and energy band structures of Cu and Cu₂O nanocrystals predicts the metallic and semiconducting nature of Cu and Cu₂O, respectively. The energy bands and DOS shows strong hybridization of Cu-O and predicts the metallic nature of Cu and semiconducting nature of Cu₂O. The optical absorption results show that both the Cu₂O and Cu samples are absorbing strongly at the minimum energy. The band structure of Cu Nano crystals reveals a metallic nature where the valence band crosses the Fermi energy level at W point. However, an indirect energy band gap can be seen above the EF.
format Articulo
Articulo
author Aly, Abeer E.
Fahmy, Heba M.
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Thapa, B.
Shankar, A.
author_facet Aly, Abeer E.
Fahmy, Heba M.
Medina Chanduví, Hugo Harold
Gil Rebaza, Arles Víctor
Thapa, B.
Shankar, A.
author_sort Aly, Abeer E.
title Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations
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
publishDate 2022
url http://sedici.unlp.edu.ar/handle/10915/162194
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