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.
| Published in | American Journal of Nano Research and Applications (Volume 10, Issue 1) |
| DOI | 10.11648/j.nano.20221001.12 |
| Page(s) | 9-13 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2022. Published by Science Publishing Group |
Cu Nanoparticles, Cu2O Nanoparticles, X-ray Diffraction, Density Functional Theory
| [1] | Karlsson, H. L., Cronholm, P., Gustafsson, J., & Moller, L. (2008). Copper oxide nanoparticles are highly toxic: a comparison between metal oxide nanoparticles and carbon nanotubes. Chemical research in toxicology, 21 (9), 1726-1732. |
| [2] | Sternlieb, I. (1980). Copper and the liver Gastroenterology, 78. pp., 1615-1628. |
| [3] | Aruoja, V; Dubourguier, H. C; Kasemets, K. (2009). Toxicity of nanoparticles of CuO, ZnO, and TiO2 to microalgae Pseudokirchneriella subcapitata. SCI Total Environ, 407, pp. 1461-1468. |
| [4] | Khan, M. I. Yasmeen, T., Khan, M. I., Farooq, M. and Wakeel, M., 2016. Research progress in the development of natural gas as fuel for road vehicles: A bibliographic review (1991–2016). Renewable and Sustainable Energy Reviews, 66, pp. 702-741. |
| [5] | P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, Wien2k, an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Technical Universität Wien, Austria, 1999. |
| [6] | Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L. Cococcioni, M., Dabo, I. and Dal Corso, A., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter, 21 (39), p. 395502 (2009). |
| [7] | J. P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (1996) 3865. |
| [8] | Evans, G. W. (1973). Copper homeostasis in the mammalian system: Physical Rev, 53, pp. 535-570. |
| [9] | X.-D. Zhou, L. R. Pederson, Q. Cai, J. Yang, B. J. Scarfino, M. Kim, W. B. Yelon, W. J. James, H. U. Anderson, C. Wang, Structural and magnetic properties of LaMn1xFexO3 (0.0 < x < 1.0), J. Appl. Phys. 99 (2006) 08M918. |
| [10] | Martı́nez-Ruiz, A., Moreno, M. G., & Takeuchi, N. (2003). First principles calculations of the electronic properties of bulk Cu2O, clean, and doped with Ag, Ni, and Zn. Solid State Sciences, 5 (2), 291-295. |
| [11] | Uihlein, C., Fröhlich, D., & Kenklies, R. (1981). Investigation of exciton fine structure in Cu2O. Physical Review B, 23 (6), 2731. |
| [12] | Ruiz, E., Alvarez, S., Alemany, P., & Evarestov, R. A. (1997). Electronic structure and properties of Cu2O. Physical Review B, 56 (12), 7189. |
| [13] | Sieberer, M., Redinger, J., & Mohn, P. (2007). Electronic and magnetic structure of cuprous oxide Cu2O doped with Mn, Fe, Co, and Ni: A density-functional theory study. Physical Review B, 75 (3), 035203. |
| [14] | French, M., Schwartz, R., Stolz, H., & Redmer, R. (2008). Electronic band structure of Cu2O by spin density functional theory. Journal of Physics: Condensed Matter, 21 (1), 015502. |
| [15] | Heinemann, M., Eifert, B., & Heiliger, C. (2013). Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3. Physical Review B, 87 (11), 115111. |
| [16] | Bruneval, F., Vast, N., Reining, L., Izquierdo, M., Sirotti, F., & Barrett, N. (2006). Exchange and correlation effects in electronic excitations of Cu2O. Physical review letters, 97 (26), 267601. |
| [17] | Y.-L. Lee, M. J. Gadre, Y. Shao-Horn, D. Morgan, Ab-initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3 (B=Cr, Mn, Fe Co, and Ni), PCCP 17 (2015) 21643–21663. |
| [18] | Tahir, D., & Tougaard, S. (2012). Electronic and optical properties of Cu, CuO, and Cu2O studied by electron spectroscopy. Journal of physics: Condensed matter, 24 (17), 175002. |
APA Style
Abeer E. Aly, Heba M. Fahmy, H. H. Medina Chanduvi, Arles V. Gil Rebaza, B. Thapa, et al. (2022). Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations. American Journal of Nano Research and Applications, 10(1), 9-13. https://doi.org/10.11648/j.nano.20221001.12
ACS Style
Abeer E. Aly; Heba M. Fahmy; H. H. Medina Chanduvi; Arles V. Gil Rebaza; B. Thapa, et al. Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations. Am. J. Nano Res. Appl. 2022, 10(1), 9-13. doi: 10.11648/j.nano.20221001.12
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Download@article{10.11648/j.nano.20221001.12,
author = {Abeer E. Aly and Heba M. Fahmy and H. H. Medina Chanduvi and Arles V. Gil Rebaza and B. Thapa and A. Shankar},
title = {Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations},
journal = {American Journal of Nano Research and Applications},
volume = {10},
number = {1},
pages = {9-13},
doi = {10.11648/j.nano.20221001.12},
url = {https://doi.org/10.11648/j.nano.20221001.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.nano.20221001.12},
abstract = {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.},
year = {2022}
}
TY - JOUR T1 - Electronic Structures and Optical Properties for Nano Particles: Experimental and Theoretical Calculations AU - Abeer E. Aly AU - Heba M. Fahmy AU - H. H. Medina Chanduvi AU - Arles V. Gil Rebaza AU - B. Thapa AU - A. Shankar Y1 - 2022/06/14 PY - 2022 N1 - https://doi.org/10.11648/j.nano.20221001.12 DO - 10.11648/j.nano.20221001.12 T2 - American Journal of Nano Research and Applications JF - American Journal of Nano Research and Applications JO - American Journal of Nano Research and Applications SP - 9 EP - 13 PB - Science Publishing Group SN - 2575-3738 UR - https://doi.org/10.11648/j.nano.20221001.12 AB - 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. VL - 10 IS - 1 ER -
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