A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl)
A combined single crystal neutron/X-ray diffraction and solid-state nuclear magnetic resonance study of the hybrid perovskites CH3NH3PbX3 (X = I, Br and Cl)
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DOI：
10.1039/c5ta01125f
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发表时间：
2015-01-01
影响因子：
11.9
通讯作者：
White, Tim J.
中科院分区：
文献类型：
--
作者：
Baikie, Tom;Barrow, Nathan S.;White, Tim J.
甲基铵卤化铅钙钛矿CH 3 NH3 PbX 3（X = I、Br和Cl）中的H-1和C-13 NMR谱表明，当有机组分在钙钛矿笼中翻滚时，CH 3 NH3+单元经历动态重取向。此外，与CH 3而不是NH 3基团相关的质子的异常长的弛豫时间的差异表明，只有CH 3 NH 3+基团的胺端与无机网络相互作用。利用这些信息，我们改进了一些单晶X射线和中子衍射数据，以更详细地探测它们的不寻常结构。此外，阻抗谱已被用来监测的高温相变的CH 3 NH3 PbI 3，这证实了显着增加的电导率，当它是在其高温和更高的对称性结构制度。每个卤化物钙钛矿的光学带隙是使用紫外-可见光谱测定的，与以前的报告一致。
The H-1 and C-13 NMR spectra in methylammonium lead halide perovskites, CH3NH3PbX3 (X = I, Br and Cl) show that the CH3NH3+ units undergo dynamic reorientation, as the organic component tumbles in the perovskite cage. In addition, the differences in the anomalously long relaxation times of the protons associated with the CH3 and not the NH3 groups indicate that only the amine end of the CH3NH3+ group is interacting with the inorganic network. Using this information, we have refined some single crystal X-ray and neutron diffraction data to probe their unusual structures in more detail. Furthermore, impedance spectroscopy has been used to monitor the high-temperature phase transition of CH3NH3PbI3, which confirms a significant increase in conductivity, when it is in its high temperature and higher symmetry structural regime. The optical band-gaps of each halide perovskite were determined using UV-visible spectroscopy and are consistent with previous reports.