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. 2025 Jun 2;15(1):19348.
doi: 10.1038/s41598-025-03922-8.

Integrating microwave-assisted green synthesis, DFT simulations, and biological activity evaluation of copper-doped zinc oxide nanoparticles

Abisha Meji M  1 , Usha D  2 , Ashwin B M  3 , Milon Selvam Dennison  4
Affiliations

Integrating microwave-assisted green synthesis, DFT simulations, and biological activity evaluation of copper-doped zinc oxide nanoparticles

Abisha Meji M et al. Sci Rep. .

Abstract

The advancement of nanotechnology and the growing demand for environmentally sustainable processes have fueled interest in green synthesis methods. In this research, copper-doped zinc oxide nanoparticles (Cu: ZnO NPs) were synthesized using a microwave-assisted approach, employing a bio-extract derived from Pistia Stratiotes (PS) leaves as a reducing agent. Comprehensive characterization through UV-Visible spectroscopy, PL, FTIR, SEM with EDS, TEM, DLS, XRD and XPS confirmed the formation, optical and structural features of the synthesized NPs. SEM and TEM images revealed spherical and nanorod-like morphologies, with particle sizes ranging from 15 nm to 65 nm and a tendency to agglomerate. Density Functional Theory (DFT) simulations using Quantum Espresso indicated a band gap narrowing to 3.0 eV after copper doping. Biologically, the Cu: ZnO NPs exhibited strong antibacterial activity against Candida albicans (16.3-17.5 mm), Staphylococcus aureus (18.4-21.5 mm), and Escherichia coli (19-21.6 mm). Additionally, the NPs showed promising anticancer potential against SK-MEL-28 melanoma cells, with an IC50 value of 30.53 µg/mL. Overall, this research demonstrates an eco-friendly and efficient route for fabricating Cu: ZnO NPs with significant antimicrobial and anticancer properties, emphasizing their potential for future biomedical applications.

Keywords: Antibacterial; Anticancer; Antifungal; Characterization; Cu-doped ZnO; Green synthesis; Microwave; Nanoparticles.

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Conflict of interest statement

Declarations. Competing interests: The authors declare no competing interests. Plant Guidelines: The authors confirm that the use of plant in the present study complies with international, national and/or institutional guidelines. Permissions to collect the plants/plant parts: The plant specimen used in this research was collected with proper permissions. Source of the plant used in your study: The name of the plant and its source are mentioned in the Materials and Methods section.

Figures

Fig. 1
Fig. 1
Schematic representation of the preparation of Cu doped ZnO NPs.
Fig. 2
Fig. 2
UV-Visible Analysis of Cu: ZnO NPs.
Fig. 3
Fig. 3
Tauc Plot of Cu: ZnO NPs.
Fig. 4
Fig. 4
Photoluminescence of Cu: ZnO NPs.
Fig. 5
Fig. 5
(a, b) SEM Images of Cu: ZnO NPs, (c) EDS spectrum of Cu: ZnO NPs.
Fig. 6
Fig. 6
XPS spectra of Cu: ZnO NPs (a) Zn (2p) (b) Cu (2p) (c) O (1s) and (d) C (1s).
Fig. 7
Fig. 7
HR-TEM image of Cu: ZnO NPs.
Fig. 8
Fig. 8
Particle Size distribution (TEM) of Cu: ZnO NPs.
Fig. 9
Fig. 9
Dynamic Light Scattering (DLS) for Cu: ZnO NPs.
Fig. 10
Fig. 10
FT-IR spectrum of the Plant Extract and Cu: ZnO NPs.
Fig. 11
Fig. 11
XRD pattern of the Cu: ZnO NPs.
Fig. 12
Fig. 12
Williamson-Hall plot of Cu-doped ZnO.
Fig. 13
Fig. 13
SSP plot for Cu: ZnO NPs.
Fig. 14
Fig. 14
The optimized structure of Cu: ZnO (3 × 2 × 1) super cell.
Fig. 15
Fig. 15
Band structure of Cu: ZnO structure.
Fig. 16
Fig. 16
Density of state of Cu: ZnO structure.
Fig. 17
Fig. 17
Zones of Inhibition for E. coli and S. aureus Induced by Cu: ZnO NPs.
Fig. 18
Fig. 18
Antifungal inhibition zone by Cu: ZnO NPs against C.Albicans.
Fig. 19
Fig. 19
Cytotoxicity detection- MTT Assay.
Fig. 20
Fig. 20
Morphological changes of human melanoma cell line exposed at various concentrations of Cu: ZnO NPs.
See this image and copyright information in PMC

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