Revealing Interaction of Fluorinated Propylamine Hydrochloride with Precursor and Defect States of Perovskite Films Toward Efficient Flexible Solar Cells,Advanced Functional Materials

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Revealing Interaction of Fluorinated Propylamine Hydrochloride with Precursor and Defect States of Perovskite Films Toward Efficient Flexible Solar Cells
Advanced Functional Materials ( IF 18.5 ) Pub Date : 2024-05-13 , DOI: 10.1002/adfm.202405078
Shuguang Cao _{1,

2} , Zhuoneng Bi ₂ , Tongjun Zheng _{1,

2} , Shizi Luo _{1,

2} , Lavrenty G. Gutsev _{3,

4} , Bala R. Ramachandran ₄ , Victoria V. Ozerova ₃ , Nikita A. Emelianov ₃ , Nikita A. Slesarenko ₃ , Yupeng Zheng ₂ , Biniyam Zemene Taye _{1,

2,

5} , Gennady L. Gutsev ₆ , Sergey M. Aldoshin ₃ , Pavel A. Troshin _{3,

7} , Xueqing Xu _{1,

2}

Affiliation

The trap state at the surfaces and grain boundaries of perovskite is one of the major obstacles to the further commercialization of flexible perovskite solar cells (FPSCs). Herein, two innovative multifunctional fluorinated propylamine salt 2,2,3,3,3-pentafluoropropylamine hydrochloride (PFPACl) and 3,3,3-triflupropylamine hydrochloride (TFPACl) are in situ introduced onto the photo absorbing layer to improve the performance of the FPSCs. The nuclear magnetic resonance (NMR) spectroscopy indicates strong interactions of both PFPACl and TFPACl with the perovskite precursor components. For the first time, the structures of the supramolecular complexes formed by two additives with FAI are deduced from NOESY NMR data, thus pointing to the importance of the preorganization of the perovskite components in solution before film casting. The experiments and density functional theory（DFT) calculations reveal that PFPACl is likely dissociated more into the form of R-NH₃⁺-Cl⁻ due to the higher electronegativity of the fluoroalkyl tail. Therefore, PFPA⁺ binds more strongly to V_FA defects than TFPA⁺, and anion Cl⁻ has strong enough interaction with V_FAI and uncoordinated Pb²⁺, leading to homogeneous coverage of PFPACl on the entire surface of the perovskite films and better energy alignment with the hole transport layer. Consequently, PFPACl-treated FPSCs achieved a relatively high PCE of 23.59% with excellent mechanical robustness and operational stability.

中文翻译：

揭示氟化丙胺盐酸盐与钙钛矿薄膜前驱体和缺陷态对高效柔性太阳能电池的相互作用

钙钛矿表面和晶界的陷阱态是柔性钙钛矿太阳能电池（FPSC）进一步商业化的主要障碍之一。本文将两种创新的多功能氟化丙胺盐 2,2,3,3,3-五氟丙胺盐酸盐（PFPACl）和 3,3,3-三氟丙胺盐酸盐（TFPACl）原位引入光吸收层，以提高 FPSCs 的性能。核磁共振（NMR）波谱表明 PFPACl 和 TFPACl 与钙钛矿前驱体成分之间存在很强的相互作用。首次从 NOESY NMR 数据中推导出了由两种具有 FAI 的添加剂形成的超分子复合物的结构，从而指出了在薄膜铸造前钙钛矿成分在溶液中预组织的重要性。实验和密度泛函理论（DFT）计算表明，由于氟烷基尾部的电负性较高，PFPACl 可能更多地解离成 R-NH₃⁺-Cl⁻ 的形式。因此，^PFPA+ 与 V_FA 缺陷的结合比 ^TFPA+ 更强，阴离子 Cl^-与 V_FAI 和不配位的 Pb²⁺ 具有足够强的相互作用，导致 PFPACl 均匀覆盖钙钛矿薄膜的整个表面，并与空穴传输层更好地能量对齐。因此，PFPACl 处理的 FPSC 实现了 23.59% 的相对较高的 PCE，具有出色的机械稳健性和操作稳定性。

更新日期：2024-05-13

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