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首页> 外文期刊>Current Journal of Applied Science and Technology >Comparative Study and First Principle Calculationsof the Ternary Halide perovskite CsSnBr3 in itsThree Phases
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Comparative Study and First Principle Calculationsof the Ternary Halide perovskite CsSnBr3 in itsThree Phases

机译：三元钙钛矿CsSnBr3三相的比较研究和第一性原理计算

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Perovskites are very interesting for applications such as optoelectronic devices emitting light, such as OLEDs and lasers. On the other hand, one can consider using these perovskites in a very special architecture: the tandem cells. The principle of these tandem cells is to put in series two types of absorbers to optimize the absorption of the solar spectrum and thus increase the efficiency of the cells: the perovskites could make it possible to increase the collection of the UV part of the solar spectrum. Many perovskite crystals (ABX3) have been discovered to present second order properties for NLO, they undergo phase transitions in which they transform into slightly disordered structures of the original crystals. Perovskite crystal CsSnBr3 undergoes three successive phase transitions at T = 19.1 and 26°C. The crystal symmetry is sequentially transformed from rhombohedral to monoclinic then to cubic with a decreasing temperature, and this phase transition influences the structural properties and consequently the electronic and optical properties of this material. The results found for the perovskite cubic structure have been compared with experimental values ??and other theoretical works and they are in good agreement, but concerning the monoclinic structure, our results consist of a prediction. The calculation of the electronic properties shows the semi-conductor character of this material since there is a small spacing of the valence (Br-4p5) and conduction (Sn-5p2) bands which is estimated at Eg = 0.5375 eV in the cubic structure. This gap energy plays a key role in evaluating the use and yield of this material in solar cells.
机译：钙钛矿对于诸如发光器件的光电子器件（例如OLED和激光）等应用非常有趣。另一方面，可以考虑在一种非常特殊的体系结构中使用这些钙钛矿：串联电池。这些串联电池的原理是串联两种类型的吸收器以优化太阳光谱的吸收，从而提高电池的效率：钙钛矿可以增加太阳光谱中紫外线部分的收集。已发现许多钙钛矿晶体（ABX3）具有NLO的二级特性，它们会经历相变，并转变为略微无序的原始晶体结构。钙钛矿晶体CsSnBr3在T = 19.1和26°C时经历了三个连续的相变。随着温度的降低，晶体的对称性依次从菱形变为单斜晶，然后变为立方，并且这种相变影响了这种材料的结构性能，进而影响了其电子和光学性能。对于钙钛矿立方结构发现的结果已经与实验值和其他理论工作进行了比较，并且它们具有很好的一致性，但是对于单斜晶结构，我们的结果包括一个预测。电子性能的计算显示了这种材料的半导体特性，因为在立方结构中，价带（Br-4p5）和导带（Sn-5p2）的间距很小，估计为Eg = 0.5375 eV。这种间隙能在评估这种材料在太阳能电池中的使用和产率方面起着关键作用。

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