Abstract In all the available simulator software, the absorption spectrum is calculated by a simplified, mathematical function which provides an approximation of the real spectrum. Here, the absorption spectrum of MAPbX3 perovskites and ZnO, as absorber and electron transport layers, has been calculated with the quantum-mechanical level of accuracy by DFT method. These realistic absorption spectrums have been employed in SCAPS simulator. The results reveal significant differences between the default, analytical spectrum, and the spectrum obtained by DFT. DFT-calculated spectrum is used to study the performance of the cell as well as the effect of absorber thickness, absorber dopant concentration, and defect densities at the interface of the electron transport layer. The results show the closest agreement with the experiments and confirm the superior performance of the MAPbI3 absorber over MAPbBr3 and MAPbCl3; 2500 nm, 1015 cm−3, and 1010 cm−3 being its optimum thickness, dopant concentration, and interface defect density in the investigated cell structure, respectively.

中文翻译：

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通过真实的、DFT 精确的光学吸收光谱分析钙钛矿太阳能电池的性能

摘要 在所有可用的模拟器软件中，吸收光谱都是通过一个简化的数学函数来计算的，该函数提供了真实光谱的近似值。在这里，作为吸收层和电子传输层的 MAPbX3 钙钛矿和 ZnO 的吸收光谱已通过 DFT 方法以量子力学精度水平计算。这些真实的吸收光谱已在 SCAPS 模拟器中使用。结果显示默认的分析光谱与 DFT 获得的光谱之间存在显着差异。DFT 计算的光谱用于研究电池的性能以及吸收剂厚度、吸收剂掺杂剂浓度和电子传输层界面处的缺陷密度的影响。结果显示与实验最接近，并证实了 MAPbI3 吸收剂的性能优于 MAPbBr3 和 MAPbCl3；2500 nm、1015 cm-3 和 1010 cm-3 分别是所研究的电池结构中的最佳厚度、掺杂剂浓度和界面缺陷密度。