Improper molecular ferroelectrics with simultaneous ultrahigh pyroelectricity and figures of merit

Wenru Li, Gang Tang, Guangzu Zhang, Hasnain Mehdi Jafri, Jun Zhou, Di Liu, Yang Liu, Jiesu Wang, Kuijuan Jin, Yongmin Hu, Haoshuang Gu, Zhao Wang, Jiawang Hong, Houbing Huang, Long Qing Chen, Shenglin Jiang, Qing Wang

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20 Scopus citations


Although ferroelectric materials exhibit large pyroelectric coefficients, their pyroelectric figures of merit (FOMs) are severely limited by their high dielectric constants because of the inverse relationship between FOMs and dielectric constant. Here, we report the molecular ferroelectric [Hdabco]ClO4 and [Hdabco]BF4 (dabco = diazabicyclo[2.2.2]octane) exhibiting improper ferroelectric behavior and pyroelectric FOMs outperforming the current ferroelectrics. Concurrently, the improper molecular ferroelectrics have pyroelectric coefficients that are more than one order of magnitude greater than the state-of-the-art pyroelectric Pb(Mg1/3Nb2/3)O3-PbTiO3. Our first-principles and thermodynamic calculations show that the strong coupling between the order parameters, i.e., the rotation angle of anions and polarization, is responsible for the colossal pyroelectric coefficient of the molecular ferroelectrics. Along with the facile preparation and self-poling features, the improper molecular ferroelectrics hold great promise for high-performance pyroelectric devices.

Original languageEnglish (US)
Article numbereabe3068
JournalScience Advances
Issue number5
StatePublished - Jan 29 2021

All Science Journal Classification (ASJC) codes

  • General


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