Sep 11 – 15, 2022
Europe/Paris timezone

Cation Dynamics as a Probe of Local Structure in 3D Hybrid Perovskites: Insights from High-resolution Inelastic Neutron Scattering

Sep 15, 2022, 10:45 AM


Dr Kacper Druzbicki (Materials Physics Center, CSIC-UPV/EHU)


Organometal Halide Perovskites (OHPs) have emerged as a prospective class of materials holding great promises for efficient conversion of solar energy. While understanding their atomic structure and dynamics is critical to rationalize their exceptional photovoltaic performance and improve their environmental and operational stability, this task remains a formidable challenge for both crystallography and spectroscopy.[1-5] In this contribution, we present a novel, complementary strategy developed to explore the local structure around the organic cations, owing to the superb sensitivity of Inelastic Neutron Scattering (INS) to hydrogen motions.[6,7] We also provide an overview of the application of the developed methodology combining broadband high-resolution INS experiments (TOSCA, ISIS; LAGRANGE, ILL) with state-of-the-art ab initio modelling beyond the harmonic picture (AIMD), to interrogate local structure in the archetypal iodoplumbate-OHP, MAPI, across its pressure-temperature phase diagram and under chemical pressure induced by cation engineering.
[1] Ferreira et al., Commun. Phys., 2020, 3:48
[2] Druzbicki et al., Polymers, 2021, 13(9), 1440
[3] Breternitz et al., Angew. Chem. Int. Ed., 2020, 59, 424
[4] Wiedemann et al., J. Phys. Chem. Lett. 2021, 12, 2358
[5] Kubicki et al., Nat. Rev. Chem., 2021, 5, 624
[6] Druzbicki et al., J. Phys. Chem. Lett., 2016, 7, 4701
[7] Druzbicki et al., J. Phys. Chem. Lett., 2021, 12, 3503

Primary author

Dr Kacper Druzbicki (Materials Physics Center, CSIC-UPV/EHU)


Mr Pelayo Marın Villa (Materials Physics Center, CSIC-UPV/EHU) Dr Mattia Gaboardi (Elettra—Sincrotrone Trieste S.C.p.A.) Dr Jeff Armstrong (ISIS Facility, Rutherford Appleton Laboratory) Monica Jimenez-Ruiz (ILL) Alexandre Ivanov (ILL) Dr Ana Arauzo (Instituto de Nanociencia y Materiales de Arag ́on (INMA), CSIC-Universidad de Zaragoza) Prof. Felix Fernandez-Alonso (Materials Physics Center, CSIC-UPV/EHU)

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