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Band gap engineering of Ca(OH)2 system by Ag nanoparticles incorporation: experimental and first-principle study

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Abstract

Ag nanoparticles (NPs)-incorporated Ca(OH)2 nanostructures were synthesized by the chemical precipitation method. X-ray diffraction, Field Emission Scanning Electron Microscope (FESEM), Energy-Dispersive X-ray spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, and UV–Vis spectroscopy techniques were used to characterize the synthesized powder samples. The Ag NPs incorporation in Ca(OH)2 modifies the size and morphology of the Ca(OH)2 nanostructures and shifts the absorption edge of Ca(OH)2 toward visible light. These findings point out the possibility to customize the band gap and optical absorbance of Ag-incorporated Ca(OH)2 by adjusting the Ag concentration. Density-functional theory-based first-principle calculations are used to determine the optical properties of the pure Ca(OH)2 and Ag NPs-incorporated Ca(OH)2, their shapes, and their electronic characteristics to complement and rationalize the experimental data. The first-principle calculation results are consistent with recent experimental results of reduction in optical band gap energy with an increase in Ag NPs concentration. The theoretical insights provide a plausible justification for experimental results.

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Funding

The author Pushpendra Kumar acknowledges the funding support from Science and Engineering Research Board (SERB-SURE), India under the project with reference no. SUR/2022/004227 and also would like to acknowledge SAIF and CAF at Manipal University Jaipur for the characterization resources and computing facility for MSRC.

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Authors and Affiliations

  1. Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, 303007, India

    Harish & Pushpendra Kumar

  2. Department of Physics, Yeungnam University, Gyeongsan, Gyeongsangbuk-do, 38541, South Korea

    Vipin Kumar & Jin Seog Gwag

  3. Department of Physics, Malaviya National Institute of Technology, Jaipur, Rajasthan, 302017, India

    Rahul Singhal

  4. Department of Physics, Sharda University, Greater Noida, Uttar Pradesh, 201310, India

    Anoop Kumar Mukhopadhyay

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  1. Harish
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  4. Jin Seog Gwag
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  5. Rahul Singhal
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  6. Anoop Kumar Mukhopadhyay
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Contributions

All authors have conceived an idea and design an experiment. Material synthesis and data collection were executed by H, PK, and AKM and formal analysis was performed by PK, JG, RS, and VK. The initial draft of the paper was written by H, and all authors commented on earlier versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Pushpendra Kumar, Vipin Kumar or Jin Seog Gwag.

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Harish, Kumar, P., Kumar, V. et al. Band gap engineering of Ca(OH)2 system by Ag nanoparticles incorporation: experimental and first-principle study. J Mater Sci: Mater Electron 35, 341 (2024). https://doi.org/10.1007/s10854-024-12130-5

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