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Vol. 36 No. 9 (2024): Vol 36 Issue 9, 2024

Copyright (c) 2024 Narinder Kumar, Shelly Bhardwaj, Neera Sharma, Amit Kumar

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Electronic Properties of Polymer-Grafted Nanoparticles: A Density Functional Theory Study

https://doi.org/10.14233/ajchem.2024.32235
Narinder Kumar
Theory & Simulation Laboratory, Department of Chemistry, Jamia Millia Islamia (A Central University), Jamia Nagar, New Delhi-110025 India
Shelly Bhardwaj
Theory & Simulation Laboratory, Department of Chemistry, Jamia Millia Islamia (A Central University), Jamia Nagar, New Delhi-110025 India
https://orcid.org/0000-0001-5452-5636
Neera Sharma
Department of Chemistry, Hindu College, University of Delhi, Delhi-110007, India
Amit Kumar
Theory & Simulation Laboratory, Department of Chemistry, Jamia Millia Islamia (A Central University), Jamia Nagar, New Delhi-110025 India
https://orcid.org/0000-0002-3729-4853

Corresponding Author(s) : Amit Kumar

akumar1@jmi.ac.in

Asian Journal of Chemistry, Vol. 36 No. 9 (2024): Vol 36 Issue 9, 2024

Abstract

This study focuses on the density functional theory (DFT) analysis of five primary polymer-grafted nanoparticle systems viz. Au-PEG, SiO2-PS, TiO2-PMMA, Ag-PEG and ZnO-PVA. Utilizing DFT, the electronic properties of these systems were investigated through detailed density of states (DOS) and band structure calculations. The findings reveal that the Au-PEG and Ag-PEG exhibit metallic behaviour with significant states near the Fermi level, indicative of excellent electrical conductivity. In contrast, SiO2-PS, TiO2-PMMA and ZnO-PVA demonstrate insulating behaviour with distinct bandgaps, making them suitable for applications requiring reduced electrical conductivity. The DOS analysis underscores the substantial contribution of the metal or metal oxide cores near the Fermi level, while the polymer chains primarily contribute to higher energy regions, confirming their insulating nature. This comprehensive analysis provides valuable insights into the electronic interactions between polymers and nanoparticles, guiding the design and optimization of nanomaterials for various technological applications. The study also highlights potential possibilities for future research, including the development of enhanced computational models, experimental validation and the exploration of new polymer-nanoparticle combinations.

Keywords

Polymers Grafted nanoparticles DFT Electronic properties Density of states
Kumar, N., Bhardwaj, S., Sharma, N., & Kumar, A. (2024). Electronic Properties of Polymer-Grafted Nanoparticles: A Density Functional Theory Study. Asian Journal of Chemistry, 36(9), 2212–2220. https://doi.org/10.14233/ajchem.2024.32235
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