Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites
Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites
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DOI：
10.1039/c5nr06386h
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发表时间：
2016-01-01
期刊：
影响因子：
6.7
通讯作者：
Katan, C.
中科院分区：
文献类型：
--
作者：
Even, J.;Carignano, M.;Katan, C.
混合有机钙钛矿的复杂性需要一种创新的理论观点，该理论观点结合了通常不相关的概念，以实现全面的了解：（i）这类材料的预期应用目前在传统半导体领域，这揭示了设计高效器件的关键所需特性。(ii)有机组分的再取向动力学类似于在塑料晶体中观察到的，因此需要可以在赝自旋和旋转函数方面完成的随机处理。(iii)与所有无机钙钛矿的总体结构相似性表明使用高温假立方相作为参考平台，在其上可以建立进一步的改进。在本文中，我们联合收割机现有的知识，这三个领域定义了一个一般的情况下，我们可以继续寻求对混合有机钙钛矿的基本理解。随着群论的引入作为合理化不同想法的主要工具，并在分子动力学模拟的帮助下，自然地解释了几个实验观察到的性质，并为未来的工作提出了可能的建议。
The complexity of hybrid organic perovskites calls for an innovative theoretical view that combines usually disconnected concepts in order to achieve a comprehensive picture: (i) the intended applications of this class of materials are currently in the realm of conventional semiconductors, which reveal the key desired properties for the design of efficient devices. (ii) The reorientational dynamics of the organic component resembles that observed in plastic crystals, therefore requiring a stochastic treatment that can be done in terms of pseudospins and rotator functions. (iii) The overall structural similarity with all inorganic perovskites suggests the use of the high temperature pseudo cubic phase as the reference platform on which further refinements can be built. In this paper we combine the existing knowledge on these three fields to define a general scenario based on which we can continue the quest towards a fundamental understanding of hybrid organic perovskites. With the introduction of group theory as the main tool to rationalize the different ideas and with the help of molecular dynamics simulations, several experimentally observed properties are naturally explained with possible suggestions for future work.