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

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.