Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic−Inorganic Perovskite [CH3NH3]PbBr3

George Kieslich, Jonathan Skelton, Jeff Armstrong, Yue Wu, Fengxia Wei, Katrine Svane, Aron Walsh, Keith Butler

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    Abstract

    The enormous research efforts dedicated to hybrid organic−inorganic perovskites have led to a deep understanding of these materials; however, the role of entropy and its ramifications for the properties of the materials have
    been only sparsely explored. In this study, we quantify the phase transition mechanism in the hybrid organic−inorganic perovskite [CH3NH3]PbBr3 by studying low-energy collective phonon modes using a combination of inelastic neutron scattering and ab initio lattice dynamics. We demonstrate that a delicate interplay among hydrogen bonding interactions, lattice vibrational entropy, and configurational disorder determines the thermodynamics and results in the rich
    phase evolution of [CH3NH3]PbBr3 as a function of temperature. Our results have important implications for the manipulation of macroscopic properties and provide a blueprint for future studies that will focus on unravelling phase transition mechanisms in hybrid perovskites and related materials such as
    dense and porous coordination polymers.
    Original languageEnglish
    JournalChemistry of Materials
    Early online date2 Nov 2018
    DOIs
    Publication statusPublished - 26 Dec 2018

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