Dissociation of Methylammonium Cations in Hybrid Organic-Inorganic Perovskite Solar Cells
Dissociation of Methylammonium Cations in Hybrid Organic-Inorganic Perovskite Solar Cells
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混合有机-无机钙钛矿太阳能电池中甲基铵阳离子的解离
DOI：
10.1021/acs.nanolett.6b02307
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发表时间：
2016
期刊：
影响因子：
10.8
通讯作者：
McLeod John A.
中科院分区：
文献类型：
--
作者：
Xu Weidong;Liu Lijia;Yang Linju;Shen Pengfei;Sun Baoquan;McLeod John A.
有机-无机铅钙钛矿已经显示出作为光伏材料的巨大前景，并且在这类材料中，（CH 3 NH3）PbI 3-xCl是特别感兴趣的。在这里，我们使用软X射线光谱和密度泛函理论计算，以证明在一个典型的光伏层中的甲基铵阳离子可能会解离成亚稳态排列的CH 3 I-Pb 2缺陷和被困NH3。其他亚稳态配置的有机成分（CH_3 NH_3）PbI_3-xCl_xis很少考虑的可能性，但增加了一个全新的维度，在理解这些材料中的电荷捕获，离子传输和结构降解机制。了解这些其他配置的影响是至关重要的，为进一步提高这些photoprophics的性能。
Organic–inorganic lead perovskites have shown great promise as photovoltaic materials, and within this class of materials (CH3NH3)PbI3–xClxis of particular interest. Herein we use soft X-ray spectroscopy and density functional theory calculations to demonstrate that the methylammonium cations in a typical photovoltaic layer may dissociate into a metastable arrangement of CH3I–Pb2defects and trapped NH3. The possibility that other metastable configurations of the organic components in (CH3NH3)PbI3–xClxis rarely considered but adds an entirely new dimension in understanding the charge trapping, ionic transport, and structural degradation mechanisms in these materials. Understanding the influence of these other configurations is of critical importance for further improving the performance of these photovoltaics.