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Volume 92 Issue 17 | p. 27 | Concentrates
Issue Date: April 28, 2014

New Organic Designs For Ferroelectrics

Computational technique evaluates polymorphic crystal structures and predicts new combinations for making record-setting materials
Department: Science & Technology
News Channels: JACS In C&EN, Materials SCENE
Keywords: ferroelectric, polarization, charge transfer, supramolecular
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This computationally designed organic ferroelectric material consists of a TTF electron donor (orange) and derivatized PMDI electron acceptor (blue).
Credit: Xiao Cheng Zeng
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This computationally designed organic ferroelectric material consists of a TTF electron donor (orange) and derivatized PMDI electron acceptor (blue).
Credit: Xiao Cheng Zeng

Using a newly developed computational technique to predict structural and electronic properties of as-yet-unsynthesized materials, chemists have designed a group of ferroelectric organic crystals that promise to outperform current state-of-the-art materials (J. Am. Chem. Soc. 2014, DOI: 10.1021/ja5017393). Ferroelectric materials have a knack for flipping electrical polarization when triggered by an electric field. That property makes them useful in random access memory devices, capacitors, and transistors. Common ferroelectrics such as barium titanate are inorganic. Because the range of applications could be broadened by lighter, more flexible, and less expensive materials, scientists have been searching for organic versions. Motivated by a 2012 study reporting success in synthesizing ferroelectrics based on tetrathiafulvalene (TTF), an electron donor, and pyromellitic diimide (PMDI), an electron acceptor, Shuang Chen and Xiao Cheng Zeng of the University of Nebraska, Lincoln, computationally screened tens of thousands of crystal structures based on TTF and PMDI motifs. The search turned up three highly stable compounds with predicted polarization values up to twice as large as today’s top performers.

 
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