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  Symmetry, dynamics, and defects in methylammonium lead alide perovskites.

Franssen, W. M. J., van Es, S. G. D., Dervisoglu, R., de Wijs, G. A., & Kentgens, A. P. M. (2017). Symmetry, dynamics, and defects in methylammonium lead alide perovskites. Journal of Physical Chemistry Letters, 8(1), 61-66. doi:10.1021/acs.jpclett.6b02542.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-5E38-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-2164-9
Genre: Journal Article

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2394846.pdf (Publisher version), 2MB
 
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Franssen, W. M. J., Author
van Es, S. G. D., Author
Dervisoglu, R.1, Author              
de Wijs, G. A., Author
Kentgens, A. P. M., Author
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1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

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 Abstract: In order to better understand the structure and dynamics of methylammonium lead halide perovskites, we performed NMR, NQR, and DFT studies of CH3NH3PbI3 in the tetragonal and cubic phase. Our results indicate that the space group of the tetragonal phase is the nonpolar I4/mcm. The highly dynamic methylammonium moiety shows no indication of the occurrence of additional orientations of the C-N bond close to the c-axis at temperatures approaching the cubic phase. Crystal quality effects are shown to influence the N-14 NMR and I-127 NQR spectra, and the effects of high-temperature annealing on defects can be observed. A strong increase in T-2 relaxation time of the Pb-202 NMR signal on cooling is found, and is an indication of slow motions in the PbI6 octahedra at room temperature. These results aid in the understanding of the structure of methylammonium lead halides and enable further studies of defects in these materials.

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Language(s): eng - English
 Dates: 2016-12-082017-01-05
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.6b02542
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Title: Journal of Physical Chemistry Letters
Source Genre: Journal
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Pages: - Volume / Issue: 8 (1) Sequence Number: - Start / End Page: 61 - 66 Identifier: -