Journal article
Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy.
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Ibaceta-Jaña J
Technology for Thin-Film Devices, Technische Universitat Berlin, Einsteinufer 25, 10587 Berlin, Germany. ruslan.muydinov@tu-berlin.de.
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Muydinov R
Technology for Thin-Film Devices, Technische Universitat Berlin, Einsteinufer 25, 10587 Berlin, Germany. ruslan.muydinov@tu-berlin.de.
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Rosado P
Institute of Solid State Physics, Technische Universitat Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.
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Mirhosseini H
Dynamics of Condensed Matter and Center for Sustainable Systems Design, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
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Chugh M
Dynamics of Condensed Matter and Center for Sustainable Systems Design, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
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Nazarenko O
Institute of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5/10, 8093 Zürich, Switzerland and Laboratory for Thin Films and Photovoltaics, Empa-Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, CH-8600 Dübendorf, Switzerland.
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Dirin DN
Institute of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5/10, 8093 Zürich, Switzerland and Laboratory for Thin Films and Photovoltaics, Empa-Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, CH-8600 Dübendorf, Switzerland.
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Heinrich D
Institute of Solid State Physics, Technische Universitat Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.
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Wagner MR
Institute of Solid State Physics, Technische Universitat Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.
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Kühne TD
Dynamics of Condensed Matter and Center for Sustainable Systems Design, Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.
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Szyszka B
Technology for Thin-Film Devices, Technische Universitat Berlin, Einsteinufer 25, 10587 Berlin, Germany. ruslan.muydinov@tu-berlin.de.
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Kovalenko MV
Institute of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5/10, 8093 Zürich, Switzerland and Laboratory for Thin Films and Photovoltaics, Empa-Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, CH-8600 Dübendorf, Switzerland.
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Hoffmann A
Institute of Solid State Physics, Technische Universitat Berlin, Hardenbergstr. 36, 10623 Berlin, Germany.
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Published in:
- Physical chemistry chemical physics : PCCP. - 2020
English
Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br- incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br- partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm-1). Our results show that the incorporation of Cs+ and Br- leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb-X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm-1).
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Open access status
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hybrid
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https://sonar.ch/global/documents/238219
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