Multifunctional CdS Semiconductor Nanocrystals: Enhanced Photocatalytic and Supercapacitor Performance with DFT Insights
8 affiliations
- 1Department of Chemistry, C. B. Khedgi’s Basaveshwar Science Raja Vijaysinh Commerce & Raja Jaysinh Arts College, Akkalkot 413216, Maharashtra, India
- 2Department of Chemistry, Dr. D. Y. Patil Institute of Technology, Sant Tukaram Nagar, Pimpri, Pune 411018, Maharashtra, India
- 3School of Technology and Research, Dr. D. Y. Patil Unitech Society, Dnyaan Prasad Global University (DPGU), Sant Tukaram Nagar, Pimpri, Pune 411018, Maharashtra, India
- 4Department of Physics, Centre for Research and Development, Chandigarh University, Mohali 140413, Punjab, India
- 5Department of Chemistry, Walchand College of Arts and Science (Autonomous), Solapur 413006, Maharashtra, India
- 6Department of Chemistry, Sangameshwar College (Autonomous), Solapur 413001, Maharashtra, India
- 7Research Centre for Nanomaterials and Energy Technology (RCNMET), Faculty of Engineering and Technology, Sunway University, Bandar Sunway 47500, Selangor Darul Ehsan, Malaysia
- 8Centre for Energy and Environment, School of Advanced Sciences, KLE Technological University, Hubballi 580031, Karnataka, India
Abstract
Cadmium sulphide (CdS) semiconductor nanocrystals are of interest because of their optical properties and potential in photocatalysis. Here, we examine their structural, optical, photocatalytic, electrochemical, antimicrobial, and theoretical characteristics for possible environmental and energy-related applications. CdS nanocrystals were prepared by aqueous co-precipitation. X-ray diffraction (XRD) confirmed the formation of hexagonal wurtzite CdS, while FESEM, HRTEM, and EDAX were used to examine morphology, crystallinity, and elemental composition. UV–visible spectroscopy and Tauc analysis gave an optical band gap of 2.15 eV. Under visible-light irradiation, the material degraded 89.93% of methylene blue within 120 min. Antibacterial activity was also observed against the Gram-positive bacterium Staphylococcus aureus and the Gram-negative bacterium Pseudomonas aeruginosa. Cyclic voltammetry yielded a specific capacitance of 17.75 F g−1, indicating the potential of the material for further investigation in energy storage applications. Density functional theory (DFT) calculations were used to examine the electronic structure, charge distribution, and related features of the CdS nanoclusters. Taken together, the experimental and theoretical results provide an initial assessment of the multifunctional behaviour of the prepared CdS nanocrystals. Further work is needed to establish their performance and safety under application-specific conditions.
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BibTeX
@article{bhairunagi2026multifunctional,
title = {{Multifunctional CdS Semiconductor Nanocrystals: Enhanced Photocatalytic and Supercapacitor Performance with DFT Insights}},
author = {Sidhaling B. Bhairunagi and Ketankumar A. Ganure and Neha Kondal and Rekha M. Ovhal and Vishwajeet V. Aherkar and Laxman A. Dhale and R. Saidur and Sharanabasava V. Ganachari},
journal = {Nanomaterials},
year = {2026},
month = nov,
doi = {10.3390/nano16211406},
url = {https://www.mdpi.com/2079-4991/16/21/1406},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Multifunctional CdS Semiconductor Nanocrystals: Enhanced Photocatalytic and Supercapacitor Performance with DFT Insights
AU - Sidhaling B. Bhairunagi
AU - Ketankumar A. Ganure
AU - Neha Kondal
AU - Rekha M. Ovhal
AU - Vishwajeet V. Aherkar
AU - Laxman A. Dhale
AU - R. Saidur
AU - Sharanabasava V. Ganachari
PY - 2026
DA - 2026/11/01
JO - Nanomaterials
DO - 10.3390/nano16211406
UR - https://www.mdpi.com/2079-4991/16/21/1406
AB - Cadmium sulphide (CdS) semiconductor nanocrystals are of interest because of their optical properties and potential in photocatalysis. Here, we examine their structural, optical, photocatalytic, electrochemical, antimicrobial, and theoretical characteristics for possible environmental and energy-related applications. CdS nanocrystals were prepared by aqueous co-precipitation. X-ray diffraction (XRD) confirmed the formation of hexagonal wurtzite CdS, while FESEM, HRTEM, and EDAX were used to examine morphology, crystallinity, and elemental composition. UV–visible spectroscopy and Tauc analysis gave an optical band gap of 2.15 eV. Under visible-light irradiation, the material degraded 89.93% of methylene blue within 120 min. Antibacterial activity was also observed against the Gram-positive bacterium Staphylococcus aureus and the Gram-negative bacterium Pseudomonas aeruginosa. Cyclic voltammetry yielded a specific capacitance of 17.75 F g−1, indicating the potential of the material for further investigation in energy storage applications. Density functional theory (DFT) calculations were used to examine the electronic structure, charge distribution, and related features of the CdS nanoclusters. Taken together, the experimental and theoretical results provide an initial assessment of the multifunctional behaviour of the prepared CdS nanocrystals. Further work is needed to establish their performance and safety under application-specific conditions.
SN - 2079-4991
ER -