First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites,Chemical Communications

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First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
Chemical Communications ( IF 4.3 ) Pub Date : 2023-04-03 , DOI: 10.1039/d3cc00960b
Adriana Pecoraro ₁ , Francesca Fasulo ₂ , Michele Pavone _{2,

3} , Ana B Muñoz-García _{1,

3}

Affiliation

The main stability and performance issues of perovskite solar cells arise from the interfaces between the perovskite and the hole transport material. Here we address these interface issues by means of state-of-the-art first-principles calculations, providing new insights into charge transfer times and mechanisms and how they depend on the perovskite chemical composition and local interfacial environment.

中文翻译：

spiro-MeOTAD 与光活性卤化铅钙钛矿之间界面特征和电荷动力学的第一性原理研究

钙钛矿太阳能电池的主要稳定性和性能问题来自钙钛矿和空穴传输材料之间的界面。在这里，我们通过最先进的第一性原理计算解决了这些界面问题，为电荷转移时间和机制以及它们如何依赖于钙钛矿化学成分和局部界面环境提供了新的见解。

更新日期：2023-04-03

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