Raman Spectrum of the Organic-Inorganic Halide Perovskite CH3NH3PbI3 from First Principles and High-Resolution Low-Temperature Raman Measurements
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Authors
Perez-Osorio, Miguel A
Lin, Qianqian
Milot, Rebecca L
Herz, Laura M
Johnston, Michael B
Giustino, Feliciano
Publication Date
2018-09-27Journal Title
JOURNAL OF PHYSICAL CHEMISTRY C
ISSN
1932-7447
Publisher
American Chemical Society (ACS)
Volume
122
Issue
38
Pages
21703-21717
Type
Article
This Version
AM
Metadata
Show full item recordCitation
Perez-Osorio, M. A., Lin, Q., Phillips, R., Milot, R. L., Herz, L. M., Johnston, M. B., & Giustino, F. (2018). Raman Spectrum of the Organic-Inorganic Halide Perovskite CH3NH3PbI3 from First Principles and High-Resolution Low-Temperature Raman Measurements. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (38), 21703-21717. https://doi.org/10.1021/acs.jpcc.8b04669
Abstract
We investigate the Raman spectrum of the low-temperature orthorhombic phase
of the organic-inorganic halide perovskite CH3NH3PbI3, by combining first-principles
calculations with high-resolution low-temperature Raman measurements. We find good
agreement between theory and experiment, and successfully assign each of the Raman
peaks to the underlying vibrational modes. In the low-frequency spectral range (below
60 cm1) we assign the prominent Raman signals at 26, 32, 42 and 49 cm1 to the
Pb-I-Pb bending modes with either Ag or B2g symmetry, and the signal at 58 cm1
to the librational mode of the organic cation. Owing to their significant intensity, we
propose that these peaks can serve as clear markers of the vibrations of the [PbI3]
network and of the CH3NH+
3 cations in this perovskite, respectively. In particular, the
ratios of the intensities of these peaks might be used to monitor possible deviations
from the ideal stoichiometry of CH3NH3PbI3.
Sponsorship
European Commission Horizon 2020 (H2020) Future and Emerging Technologies (FET) (785219)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Identifiers
External DOI: https://doi.org/10.1021/acs.jpcc.8b04669
This record's URL: https://www.repository.cam.ac.uk/handle/1810/286429
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