• Device simulations and first-principle calculations are employed to derive a guideline for the optimization of CsPbI₃-based perovskite solar cells (PSCs).

• The open voltage and power conversion efficiency of the PSCs are, respectively, improved to 1.31 V and 21.06% by simultaneously introducing an ultra-thin TiO₂ buffer layer and increasing the doping concentration of the ZnO electron transport layer.

• The influence of the interfacial buffer layer and doping of the CsPbI₃/ZnO interface on PSC performance is discussed.

中文翻译：

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通过掺杂 ZnO 电子传输层并结合界面工程优化 CsPbI3 基钙钛矿太阳能电池的性能

• 
  采用器件模拟和第一原理计算得出 CsPbI ₃基钙钛矿太阳能电池 (PSC) 优化指南。

• 
  通过同时引入超薄TiO ₂缓冲层和增加ZnO电子传输层的掺杂浓度，PSC的开路电压和功率转换效率分别提高至1.31 V和21.06%。

• 
  讨论了界面缓冲层和CsPbI ₃ /ZnO界面掺杂对PSC性能的影响。