Influence of the Dimensionality and Organic Cation on Crystal and Electronic Structure of Organometallic Halide Perovskites
Influence of the Dimensionality and Organic Cation on Crystal and Electronic Structure of Organometallic Halide Perovskites
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DOI：
10.1021/acs.jpcc.7b00890
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发表时间：
2017-03
影响因子：
3.7
通讯作者：
J. Gebhardt;Youngkuk Kim;A. Rappe
中科院分区：
文献类型：
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作者：
J. Gebhardt;Youngkuk Kim;A. Rappe
层状钙钛矿打开了通过掺入较大的有机阳离子来调节有机金属卤化物钙钛矿（OMHP）性质的大量可能性。这种增加的结构自由度的有前途的应用包括增强的化学稳定性和可调激子结合。由于较大的阳离子，晶体和电子结构随层堆叠而变化，具有层状本体和单层作为限制情况。使用从头计算，在这里，我们研究了这样的层状材料，（C6H5C2H4NH3）2PbI4，这是最近引起注意的一个有前途的太阳能电池材料的原子和电子结构。的散装和单层之间的层厚度的减少进行了研究和比较的基准OMHP，（CH3NH3）PbI3，显示体积较大的C6H5C2H4NH3阳离子在很大程度上保持了二维性质的层状散装OMHP的电子结构。
Layered perovskites open a plethora of possibilities for tuning organometallic halide perovskite (OMHP) properties via the incorporation of larger organic cations. Promising applications of this increased structural freedom include enhanced chemical stability and tunable exciton binding. Owing to the larger cation, crystal and electronic structures vary with layer stacking, having layered bulk and a monolayer as limiting cases. Using ab initio calculations, here we study the atomic and electronic structures of such a layered material, (C6H5C2H4NH3)2PbI4, which has recently attracted attention as a promising solar cell material. The reduction of layer thickness between the bulk and a monolayer is investigated and compared to that of the benchmark OMHP, (CH3NH3)PbI3, showing that the bulkier C6H5C2H4NH3 cations largely preserve the two-dimensional nature of the electronic structure in the layered bulk OMHP.