Adding to the Perovskite Universe: Inverse-Hybrid Perovskites,ACS Energy Letters

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Adding to the Perovskite Universe: Inverse-Hybrid Perovskites
ACS Energy Letters ( IF 19.3 ) Pub Date : 2017-11-01 00:00:00 , DOI: 10.1021/acsenergylett.7b00966
Julian Gebhardt ₁ , Andrew M. Rappe ₁

Affiliation

Perovskites are a rich family of functional materials with many interesting physical properties. Usually, they contain two cationic species on the A- and B-sites, surrounded by anionic species on the X-site, but compounds are also known that invert the ion types on the respective lattice sites (inverse perovskites). Recently, conventional perovskites with one inorganic cation substituted by an organic molecule were intensively studied due to the promising performance of CH₃NH₃PbI₃ based solar cells. Here, for the first time, we take the concept of inverse perovskites to organic–inorganic hybrid materials, investigating the properties of inverse-hybrid perovskites by first-principles calculations, adding yet another structural variant to the perovskite universe. We present results for various compositions with a wide range of band gaps from metallic systems over small and intermediate band gaps to large band gap semiconductors. Due to the changed location of the organic ion, the inverse structure could overcome stability problems of current hybrid perovskite photovoltaics. In addition, inverse-hybrid perovskites show inherent off-center displacement of ions, leading to polar phases with large polarization.

中文翻译：

添加到钙钛矿宇宙中：反混合钙钛矿

钙钛矿是功能丰富的材料家族，具有许多有趣的物理特性。通常，它们在A-和B-位上包含两个阳离子物种，被X-位上的阴离子物种包围，但是还已知能够反转相应晶格位上的离子类型的化合物（钙钛矿反型）。近年来，由于CH ₃ NH ₃ PbI ₃的前景广阔，对一种具有被有机分子取代的无机阳离子的钙钛矿进行了深入研究。太阳能电池。在这里，我们首次将钙钛矿反型概念引入有机-无机杂化材料中，通过第一性原理研究反钙钛矿的逆杂化特性，为钙钛矿宇宙添加了另一种结构变体。我们提出了具有各种带隙范围的各种成分的结果，这些带隙范围从金属系统的中小带隙到大带隙半导体。由于有机离子的位置改变，反结构可以克服当前混合钙钛矿光伏电池的稳定性问题。此外，逆杂化钙钛矿显示出离子固有的偏心位移，导致极性相具有大极化。

更新日期：2017-11-01

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