A material genome approach towards exploration of Zn- and Cd- coordination complex polyester as dielectrics: Design, synthesis and characterization

[摘要] Advances in materials can be achieved once we understand their property well. In this study, a series of zinc and cadmium aliphatic polyesters with varying numbers of methylene spacer(s), 1 to 8, are synthesized and characterized to understand their features, which control their dielectric properties. The rational co-design of these materials is adopted by Density Functional Theory (DFT) computations of local structural features, and physical properties as dielectric constant and band gap energies. Synthesized polyesters of zinc and cadmium exhibit high band gap energies, > 5 eV, with the dielectric constant from ca. 4.69-3.61 and ca. 6.61-4.01, respectively; with metal volume fractions ca. 3-12% experimentally, which supports the DFT computations strongly to behave as a good dielectric material. These initial studies give insight into the potential advantages and expansion of the chemical design space for developing new dielectrics and provide valuable validation and feedback to enrich Material Genome Initiative.

[发布日期] 2018-12-20

[关键词] Dielectric;Metal-polyester;Band gap;DFT;Material genome