Mitigating Surface Defects in Tin‐Based Perovskite Films with α‐Tocopherol for Enhanced Photovoltaic Performance

Abstract Surface defects in tin‐based perovskite films disrupt the periodic arrangement of atoms in crystals, making surface atoms more susceptible to interactions with water and oxygen molecules in the surrounding environment. The diffusion of oxygen ions into the perovskite interior leads to the formation of severe bulk defects, which compromises the performance of tin‐based perovskite solar cells (PSCs). As a result, surface defects are recognized as the primary source of degradation and require special attention. In this study, α‐Tocopherol (also known as vitamin E) into tin‐based perovskite films is introduced. Experimental results show that because of its larger volume, α‐Tocopherol does not enter the perovskite lattice. Instead, it forms van der Waals and hydrogen bond interactions with the formamidine ion (FA⁺) and the [SnI₆]⁴⁻ octahedron at the perovskite terminals. Through α‐Tocopherol passivation, both surface and interior oxidation of the perovskite are significantly suppressed as α‐Tocopherol firmly embeds itself on the perovskite surface. Density functional theory analysis confirms the inhibition of I─Sn antisite defects (I_Sn) and Sn interstitial defects (Sn_i), which possess deep trap states within the bandgap. Ultimately, it is demonstrated that α‐Tocopherol enhances the power conversion efficiency (PCE) from 9.19% to 13.14% and prolongs the lifetime of tin‐based PSCs to over 50 days.