Warning: We observe an increase of emails from fake travel portals like . "travelhosting.co.uk". We never send links to such portals so be vigilant!

Mar 20 – 23, 2023
Campus Garching
Europe/Berlin timezone

Exploring The Structure of MAPbI3 Across its Phase Diagram Using Neutron Spectroscopy, Thermophysical Properties and First-Principles Simulations – A Closer Look at High Pressures

Mar 21, 2023, 12:10 PM
MW 0 001 - Lecture hall (Fakultät für Maschinenwesen)

MW 0 001 - Lecture hall

Fakultät für Maschinenwesen

Show room on map
Talk (17 + 3 min) Chemistry of Materials (Structure and Spectroscopy) Energy Materials


Pelayo Marín Villa (Materials Physics Center)


Hybrid Organic-Inorganic Perovskites (HOIPs) have attracted an unprecedented attention as promising candidates for the next-generation of photovoltaic materials due to their exceptional energy conversion rates. Moreover, a better understanding of their remarkably soft atomic structures and their stabilization mechanisms is still necessary [1,2]. In this contribution we present an extensive study on the structure of the prime example of HOIPs methylammonium lead iodide (MAPbI$_3$) using a wide variety of radiation-scattering techniques validated by first-principles simulations across the temperature and pressure axes. We shall first introduce a model-selection protocol using inelastic-neutron scattering, thermophysical properties like the heat capacity, and density-functional theory simulations [3]. This protocol was successfully implemented for MAPbI$_3$, showing that an alternative P1 structure is statistically sounder than the crystallographic Pnma model. Furthermore, we present the first results of high-pressure radiation-scattering experiments performed on MAPbI$_3$ together with a new set of extensive ab initio molecular dynamics simulations. These findings will pave the way towards a better understanding of the fundamental yet scarcely explored role played by pressure in the stability of MAPbI$_3$.

[1] K. Druzbicki et al. J. Phys. Chem. Lett., 7(22), 2016
[2] J. Breternitz et al. Angew. Chem. Int. Ed. 59(1), 2019
[3] P. Marín-Villa et al. J. Phys. Chem. Lett., 13(36), 2022

Primary author

Pelayo Marín Villa (Materials Physics Center)


Dr A. I. Ivanov (Institut Laue-Langevin) Dr Ana Arauzo (Instituto de Nanociencia y Materiales de Aragón (INMA)) Dr B. Joseph (Elettra - Sincrotrone Trieste S.C.p.A.) Dr Felix Fernandez-Alonso (Materials Physics Center, Donostia International Physics Center, IKERBASQUE Basque Foundation for Science) Dr Jeff Armstrong (ISIS Facility, Rutherford Appleton Laboratory) Dr Kacper Druzbicki (Materials Physics Center, Centre of Molecular and Macromolecular Studies (Polish Academy of Sciences)) Dr Mattia Gaboardi (Elettra - Sincrotrone Trieste S.C.p.A.) Dr Miguel Gonzalez (Institut Laue-Langevin) Dr Mónica Jimenez-Ruiz (Institut Laue-Langevin)

Presentation materials

There are no materials yet.