Perovskite solar cells (PSCs) represent a promising and rapidly evolving technology in the field of photovoltaics due to their easy fabrication, low-cost materials, and remarkable efficiency improvements over a relatively short period. However, the grain boundaries in the polycrystalline films exhibit a high density of defects, resulting in not only heightened reactivity to oxygen and water but also hampered charge transport and long-term stability. Herein, an approach involving Zn-porphyrin (Zn-PP)-upgraded antisolvent treatment to enhance the grain size and meanwhile passivate grain boundary defects in FA_0.95MA_0.05PbI_2.85Br_0.15 perovskites is presented. The Zn-PP molecules significantly improve structural and optical properties, effectively mitigating defects and promoting carrier transport at the perovskite/hole transport layer interface. The density functional theory simulation confirms that Zn-PP forms a strong chemical bonding with the perovskite surface. With Zn-PP passivation, the total density of state shifts to higher-energy regions with molecular adsorption, especially near the valence and conduction band edges, indicating that there is an increase in conducting properties of the surface with molecular adsorption. The power conversion efficiency (PCE) of PSCs increases significantly as a result of this improvement, rising from 15.38% to 19.11%. Moreover, unencapsulated PSCs treated with Zn-PP exhibit outstanding stability, retaining over 91% of their initial PCE.

中文翻译：

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锌卟啉反溶剂工程增强高性能钙钛矿太阳能电池的晶界钝化

钙钛矿太阳能电池（PSC）因其易于制造、低成本材料以及在相对较短的时间内显着提高效率而代表了光伏领域一项有前途且快速发展的技术。然而，多晶薄膜中的晶界表现出高密度的缺陷，不仅导致对氧和水的反应性增强，而且阻碍了电荷传输和长期稳定性。在此，提出了一种通过锌卟啉（Zn-PP）升级反溶剂处理来增大晶粒尺寸并同时钝化 FA _0.95 MA _0.05 PbI _2.85 Br _0.15钙钛矿晶界缺陷的方法。 Zn-PP分子显着改善了结构和光学性能，有效减轻了缺陷并促进了钙钛矿/空穴传输层界面的载流子传输。密度泛函理论模拟证实Zn-PP与钙钛矿表面形成了牢固的化学键。通过 Zn-PP 钝化，总态密度通过分子吸附转移到较高能量区域，特别是在价带和导带边缘附近，表明通过分子吸附表面的导电性能有所增加。由于这一改进，PSC 的功率转换效率 (PCE) 显着提高，从 15.38% 上升至 19.11%。此外，用 Zn-PP 处理的未封装 PSC 表现出出色的稳定性，保留了超过 91% 的初始 PCE。