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Adv Mater. 2018 May;30(22):e1705801. doi: 10.1002/adma.201705801. Epub 2018 Apr 16.

Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites.

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College of Materials Science and Engineering, Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha, 410082, China.
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
Neutron Scattering Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA.
Department of Mechanical and Materials Engineering, University of Nebraska-Lincoln, Lincoln, NE, 68503, USA.


A fundamental understanding of the interplay between the microscopic structure and macroscopic optoelectronic properties of organic-inorganic hybrid perovskite materials is essential to design new materials and improve device performance. However, how exactly the organic cations affect the structural phase transition and optoelectronic properties of the materials is not well understood. Here, real-time, in situ temperature-dependent neutron/X-ray diffraction and photoluminescence (PL) measurements reveal a transformation of the organic cation CH3 NH3+ from order to disorder with increasing temperature in CH3 NH3 PbBr3 perovskites. The molecular-level order-to-disorder transformation of CH3 NH3+ not only leads to an anomalous increase in PL intensity, but also results in a multidomain to single-domain structural transition. This discovery establishes the important role that organic cation ordering has in dictating structural order and anomalous optoelectronic phenomenon in hybrid perovskites.


optoelectronic properties; organohalide perovskites; phase transitions; single crystal neutron diffraction; solar cells


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