Lattice mode symmetry analysis of the orthorhombic phase of methylammonium lead iodide using polarized Raman

Rituraj Sharma, Matan Menahem, Zhenbang Dai, Lingyuan Gao, Thomas M. Brenner, Lena Yadgarov, Jiahao Zhang, Yevgeny Rakita, Roman Korobko, Iddo Pinkas, Andrew M. Rappe, Omer Yaffe

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In the last decade, hybrid organic-inorganic halide perovskites have emerged as a new type of semiconductor for photovoltaics and other optoelectronic applications. Unlike standard, tetrahedrally bonded semiconductors (e.g., Si and GaAs), the ionic thermal fluctuations in the halide perovskites (i.e., structural dynamics) are strongly coupled to the electronic dynamics. Therefore, it is crucial to obtain accurate and detailed knowledge about the nature of the atomic motions within the crystal. This has proved to be challenging due to low thermal stability and the complex, temperature-dependent structural phase sequence of the halide perovskites. Here, these challenges are overcome and a detailed analysis of the low-frequency lattice mode symmetries is provided in the low-temperature orthorhombic phase of methylammonium-lead iodide. Raman measurements using linearly and circularly polarized light at 1.16 eV excitation are combined with density functional perturbation theory (DFPT). By performing an iterative analysis of Raman polarization-orientation dependence and DFPT mode analysis, the crystal orientation is determined. Subsequently, accounting for birefringence effects detected using circularly polarized light excitation, the symmetries of all of the observed Raman-active modes at 10 K are assigned.

Original languageEnglish
Article number051601
JournalPhysical Review Materials
Issue number5
StatePublished - May 2020
Externally publishedYes

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© 2020 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.


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