Role of a-site molecular ions dynamics in the polar functionality of perovskite metal-organic framework

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dc.contributor.authorLu, Ten_AU
dc.contributor.authorCortie, DLen_AU
dc.contributor.authorLi, Zen_AU
dc.contributor.authorNarayanan, Nen_AU
dc.contributor.authorLiu, Zen_AU
dc.contributor.authorSun, QBen_AU
dc.contributor.authorFrankcombe, TJen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorLiu, Yen_AU
dc.date.accessioned2023-05-04T01:39:47Zen_AU
dc.date.available2023-05-04T01:39:47Zen_AU
dc.date.issued2020-11-11en_AU
dc.date.statistics2023-04-20en_AU
dc.description.abstractRecent studies on organic-inorganic hybrid perovskites (OIHPs) and ferroelectric metal-organic framework perovskites (MOFPs) reveal their superb performance as highly efficient photovoltaics and promising ferroelectrics. This has enabled a new generation of optic electronic-mechanical devices based on green chemistry. However, the ultimate strategies to optimize these polarization-related functionalities are not yet clear, leading to confused reports in the literature. In this work, we investigate a rationally selected series of molecular ions within Mg(HCOO)3– frameworks to form [CH3NH3]Mg(HCOO)3 (MAMOF),[(CH3)2NH2]Mg(HCOO)3 (DMAMOF), and [C(NH2)3]Mg(HCOO)3 (GUAMOF). Single-crystal X-ray diffraction, inelastic neutron spectroscopy and ab initio molecular dynamics are used to achieve detailed structural pictures of three MOFPs. Intriguingly, our study reveals that the alignments of protonated amines are highly dependent on the directional hydrogen bonds that link N-H units to the surrounding MgO6 octahedra. The alignments of different amines and their dynamics are therefore determined by the acceptor O provided by the distortive frameworks. We successfully assigned the alignments of the A-site ions associated with different polar behavior to the dielectric properties for three MOFPs and propose that the configuration of the A-site molecular ions and potential hydrogen bonds are critical to enable the design of polarization-related functionalities in both MOFPs and OIHPs.en_AU
dc.identifier.citationLu, T., Cortie, D., Li, Z, Narayanan, N., Liu, Z., Sun, Q., Frankcombe, T. J., McIntyre, G., Yu, D., & Liu, Y. (2020). Role of a-site molecular ions dynamics in the polar functionality of perovskite metal-organic framework. Paper presented to the ANBUG-AINSE Neutron Scattering Symposium, AANSS 2020, Virtual Meeting, 11th - 13th November 2020. (pp. 29). Retrieved from: https://events01.synchrotron.org.au/event/125/attachments/725/1149/AANSS_Abstract_Booklet_Complete_-_1_Page_Reduced.pdfen_AU
dc.identifier.conferenceenddate13 November 2020en_AU
dc.identifier.conferencenameANBUG-AINSE Neutron Scattering Symposium, AANSS 2020en_AU
dc.identifier.conferenceplaceVirtual Meetingen_AU
dc.identifier.conferencestartdate11 November 2020en_AU
dc.identifier.pagination29en_AU
dc.identifier.urihttps://events01.synchrotron.org.au/event/125/contributions/3729/contribution.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/14970en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineering (AINSE)en_AU
dc.subjectHybridizationen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectEquipmenten_AU
dc.subjectHydrogenen_AU
dc.subjectMolecular ionsen_AU
dc.subjectBondingen_AU
dc.subjectConfigurationen_AU
dc.subjectAlignmenten_AU
dc.titleRole of a-site molecular ions dynamics in the polar functionality of perovskite metal-organic frameworken_AU
dc.typeConference Abstracten_AU
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