Lewis acid–base passivation is a significant technique to achieve structural stability of perovskite solar cells (PSCs) by overcoming the issues of wide grain boundaries, crystal defects, and the instability of PSCs. In this work, the combined effects of thiophene with phthalocyanine (Pc) as isomers (S2 and S3) on the photovoltaic performance of PSCs were studied for the first time. Through density functional theory calculations, we confirmed that the position of the S atom in the structure affects Lewis acid–base interactions with under-coordinated Pb²⁺ sites. The morphology of methylammonium lead iodide (MAPbI₃) for passivated devices was improved and thin dense layers with compact surface and large grain size were observed, leading to improvement of the charge extraction ability and reduction of non-radiative recombination and the trap density. A highest power conversion efficiency of 18% was achieved for the Pc S3 passivated device, which was 6.69% more than that of the controlled device. Furthermore, the Pcs passivated devices demonstrated remarkable stability under high-moisture and high-temperature conditions.

路易斯酸碱钝化是通过克服宽晶界、晶体缺陷和 PSC 不稳定性问题来实现钙钛矿太阳能电池 (PSC) 结构稳定性的重要技术。在这项工作中，首次研究了噻吩与酞菁 (Pc) 作为异构体 (S2 和 S3) 对 PSC 光伏性能的综合影响。通过密度泛函理论计算，我们证实结构中 S 原子的位置影响路易斯酸碱相互作用与配位不足的 Pb ²⁺位点。甲基碘化铅（MAPbI ₃) 钝化器件得到改善，观察到表面致密、晶粒大的薄致密层，导致电荷提取能力的提高和非辐射复合和陷阱密度的降低。Pc S3 钝化器件实现了 18% 的最高功率转换效率，比受控器件高 6.69%。此外，Pcs 钝化器件在高湿度和高温条件下表现出显着的稳定性。