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

ABSTRACT: 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 change

SUBMITTER: Tang Z 

PROVIDER: S-EPMC7830834 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature