Rational design of all organic polymer dielectrics

• Published in: Nature communications Vol. 5; no. 1; p. 4845
• Main Authors: Sharma, Vinit, Wang, Chenchen, Lorenzini, Robert G., Ma, Rui, Zhu, Qiang, Sinkovits, Daniel W., Pilania, Ghanshyam, Oganov, Artem R., Kumar, Sanat, Sotzing, Gregory A., Boggs, Steven A., Ramprasad, Rampi
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 17.09.2014; Nature Publishing Group
• Subjects: 119/118; 639/301/119/995; 639/301/930/1032; 639/766/25; Dielectric properties; Energy storage; Humanities and Social Sciences; Materials science; Morphology; multidisciplinary; Polymers; Science; Science (multidisciplinary); New York; United States > US; Connecticut
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/ncomms5845

To date, trial and error strategies guided by intuition have dominated the identification of materials suitable for a specific application. We are entering a data-rich, modelling-driven era where such Edisonian approaches are gradually being replaced by rational strategies, which couple predictions from advanced computational screening with targeted experimental synthesis and validation. Here, consistent with this emerging paradigm, we propose a strategy of hierarchical modelling with successive downselection stages to accelerate the identification of polymer dielectrics that have the potential to surpass ‘standard’ materials for a given application. Successful synthesis and testing of some of the most promising identified polymers and the measured attractive dielectric properties (which are in quantitative agreement with predictions) strongly supports the proposed approach to material selection. The selection of polymeric dielectric materials for energy storage applications is not trivial, as several criteria must be satisfied simultaneously. Here, Sharma et al. present a high-throughput hierarchical strategy using the band gap and dielectric constant to screen and identify good candidates.