All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect,Advanced Theory and Simulations

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All‐Inorganic CsPbIxBr3−x Perovskite Solar Cells: Crystal Anisotropy Effect
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-08-17 , DOI: 10.1002/adts.202000055
Peng Zhao ₁ , Jie Su ₁ , Zhenhua Lin ₁ , Jiaping Wang ₁ , Jincheng Zhang ₁ , Yue Hao ₁ , Xiaoping Ouyang _{1,

2,

3} , Jingjing Chang ₁

Affiliation

Understanding the crystal anisotropy effect of materials on optical and electrical properties is crucial for further comprehension of the device operating mechanism and device performance improvement. In this study, a detailed theoretical analysis is performed to explore the crystal anisotropy effect on the performance of perovskite solar cells by employing state‐of‐the‐art multiscale simulations connecting from the material (first‐principle theory) to the device (drift‐diffusion model). According to the results obtained from first‐principle calculation, the mobility and absorption coefficient of CsPbIBr₂ and CsPbI₂Br along the [001] orientation are larger than those along the [100] orientation, suggesting that the transport properties and optical properties along the [001] orientation are superior to those along the [100] orientation. According to the results obtained from the drift‐diffusion model, owing to the superior optical and transport characters along the [001] direction, the optimal power conversion efficiencies (PCEs) of CsPbI₂Br (18.88%) and CsPbIBr₂ (16.42%) solar cells can be obtained. In addition, the two‐terminal CsPbI_xBr_3‐x/silicon tandem solar cell is also investigated. By utilizing CsPbIBr₂/silicon and CsPbI₂Br/silicon tandem structures along the [001] orientation, ultrahigh efficiencies are achieved up to 26.32% and 31.39%, respectively. Therefore, the [001] crystal orientation of CsPbIBr₂ and CsPbI₂Br is more suitable for further applications of optoelectronic devices.

中文翻译：

全无机CsPbIxBr3-x钙钛矿太阳能电池：晶体各向异性效应

了解材料对光学和电学性质的晶体各向异性效应对于进一步理解器件的工作机制和提高器件的性能至关重要。在这项研究中，我们进行了详细的理论分析，以探索从材料（第一原理）到器件（漂移原理）的最新多尺度模拟对钙钛矿太阳能电池性能的影响。扩散模型）。根据第一性原理计算的结果，CsPbIBr ₂和CsPbI ₂的迁移率和吸收系数沿[001]方向的Br大于沿[100]方向的Br，这表明沿[001]方向的传输特性和光学特性优于沿[100]方向的传输特性和光学特性。根据漂移扩散模型获得的结果，由于沿[001]方向具有优异的光学和传输特性，CsPbI ₂ Br（18.88％）和CsPbIBr ₂（16.42％）的最佳功率转换效率（PCE ）可以获得太阳能电池。此外，还研究了二端CsPbI _x Br _3x /硅串联太阳能电池。通过利用CsPbIBr ₂ /硅和CsPbI ₂沿[001]方向的Br /硅串联结构，分别达到26.32％和31.39％的超高效率。因此，CsPbIBr ₂和CsPbI ₂ Br的[001]晶体取向更适合光电器件的进一步应用。

更新日期：2020-10-05

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