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The rapid development of electronic devices with high integration levels, a light weight, and a multifunctional performance has fostered the design of novel polymer materials with low dielectric constants, which is crucial for the electronic packaging and encapsulation of these electronic components. Theoretical studies are more efficient and cost-effective for screening potential polymer materials with low dielectric constants than experimental investigations. In this study, we used a molecular density functional theory (DFT) approach combined with the B3LYP functional at the 6-31+G(d, p) basis set to validate the feasibility of predicting static dielectric constants of the polymer materials. First, we assessed the influence of the basis sets on the polarizability. Furthermore, the changes of polarizability, polarizability per monomer unit, and differences in polarizability between the consecutive polymer chains as a function of the number of monomers were summarized and discussed. We outlined a similar behavior for the volume of the polymers as well. Finally, we simulated dielectric constants of three typical polymer materials, polyethylene (PE), polytetrafluoroethylene (PTFE), and polystyrene (PS), by combining with the Clausius-Mossotti equation. The simulated results showed excellent agreement with experimental data from the literature, suggesting that this theoretical DFT method has great potential for the molecular design and development of novel polymer materials with low dielectric constants.

Feasibility of Predicting Static Dielectric Constants of Polymer Materials: A Density Functional Theory Method