Adding to the Perovskite Universe: Inverse-Hybrid Perovskites
Adding to the Perovskite Universe: Inverse-Hybrid Perovskites
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DOI：
10.1021/acsenergylett.7b00966
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发表时间：
2017-11
期刊：
影响因子：
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通讯作者：
J. Gebhardt;A. Rappe
中科院分区：
文献类型：
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作者：
J. Gebhardt;A. Rappe
钙钛矿是一个丰富的功能材料家族，具有许多有趣的物理性质。通常，它们在A-和B-位点上含有两种阳离子物质，在X-位点上被阴离子物质包围，但也已知化合物在各自的晶格位点上反转离子类型（反钙钛矿）。近年来，有机分子取代无机阳离子的钙钛矿结构由于其在CH 3 NH3 PbI 3基太阳能电池中的应用前景而受到广泛关注。在这里，我们第一次将逆钙钛矿的概念应用于有机-无机杂化材料，通过第一性原理计算研究逆杂化钙钛矿的性质，为钙钛矿宇宙增加了另一种结构变体。我们目前的结果为各种组合物具有广泛的带隙从金属系统在小和中间带隙大带隙半导体。由于有机离子位置的改变，反相结构可以改变。
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 ove...