吡啶衍生物的表面钝化可实现高效稳定的碳基钙钛矿太阳能电池,ACS Materials Letters

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吡啶衍生物的表面钝化可实现高效稳定的碳基钙钛矿太阳能电池
ACS Materials Letters ( IF 9.6 ) Pub Date : 2022-05-06 , DOI: 10.1021/acsmaterialslett.2c00123
Kai Zou ₁ , Qihua Li _{2,

3} , Jingquan Fan ₁ , Hebing Tang ₁ , Lixin Chen ₁ , Shuxia Tao _{2,

3} , Tingting Xu _{1,

4} , Wei Huang ₄

Affiliation

表面钝化已被证明是减少杂化卤化物钙钛矿薄膜缺陷的有效策略，可用于制造高效且稳定的钙钛矿太阳能电池（PSC）。特别是钝化剂与钙钛矿薄膜之间的强相互作用有利于实现持久的钝化效果。具有双齿锚定基团的吡啶衍生物可以与未配位的 Pb ²⁺相互作用并最大限度地减少钙钛矿缺陷。在此，为了合理设计双齿钝化剂，比较了吡啶（Py）及其衍生物（Py-X）在碳基钙钛矿太阳能电池（C -PSCs) 首次。发现Py-NH ₂钝化钙钛矿 CH₃ NH ₃ PbI ₃在所有钝化剂中成膜效果最好。吡啶环上的N原子和带有孤对电子的氨基都可以与未配位的Pb ²⁺结合，有效降低Py-NH ₂处理的钙钛矿薄膜中的缺陷密度。第一性原理密度泛函理论 (DFT) 计算表明，Py-NH ₂和 CH ₃ NH ₃ PbI ₃之间的强相互作用增强了 Pb-I 键并阻碍了 I 空位的形成。_{Py-NH 2}钝化的碳基钙钛矿太阳能电池 (C-PSC)实现了 14.75% 的冠军功率转换效率 (PCE)，而控制器件为 11.55%。Py-NH ₂钝化的 C-PSC 还表现出良好的长期稳定性，在相对湿度为 35-45% 的空气中储存 30 天后仍保持 90% 以上的初始效率。

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Pyridine Derivatives’ Surface Passivation Enables Efficient and Stable Carbon-Based Perovskite Solar Cells

Surface passivation has been demonstrated to be an effective strategy to reduce defects of hybrid halide perovskite films for making efficient and stable perovskite solar cells (PSCs). Especially the strong interaction between the passivation agents and the perovskite films is favorable for achieving a durable passivation effect. Pyridine derivatives with bidentate anchoring groups can interact with the uncoordinated Pb²⁺ and minimize perovskite defects. Herein, in order to rationally design bidentate passivation agents, the passivation effects of pyridine (Py) and its derivatives (Py-X) with different functional groups of amino, carboxyl acid, and aldehyde are compared in carbon-based perovskite solar cells (C-PSCs) for the first time. Py-NH₂ is found to passivate the perovskite CH₃NH₃PbI₃ film the best among all the passivation agents. The N atoms on both the pyridine ring and the amino group with lone pair electrons can combine with the uncoordinated Pb²⁺, effectively reducing the defect density in the Py-NH₂-treated perovskite film. First-principles density functional theory (DFT) calculations reveal that the strong interaction between Py-NH₂ and CH₃NH₃PbI₃ strengthens Pb–I bond and hinders the formation of I vacancies. Carbon-based perovskite solar cells (C-PSCs) passivated by Py-NH₂ achieve a champion power conversion efficiency (PCE) of 14.75%, compared to 11.55% of the control device. The Py-NH₂ passivated C-PSCs also exhibit good long-term stability, retaining more than 90% of the initial efficiency after 30 days of storage in air with 35–45% relative humidity.

更新日期：2022-05-06

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