Currently, the exploration of green tin halide perovskite solar cells (PSCs) based on orthorhombic (γ-) CsSnI₃ is fundamentally hindered by its intrinsic bad stability. Herein, based on the first principles calculation, three surface-ligand-passivated configurations having inter-molecular hydrogen bonds are rationally designed and investigated for stabilizing γ-CsSnI₃. It is discovered that the inter-molecular hydrogen bond could suppress the distortions of both ligands and the octahedral of perovskites, thus favoring improvement in the stability of γ-CsSnI₃, which is closely related to bond strength. Moreover, the existing inter-molecular hydrogen bond could limit the localization of charge density, which helps promote electron transition and mobility with optimized carrier effective masses, thus favoring an enhanced performance of γ-CsSnI₃ PSCs. The present work might give some insight on pushing forward the strategy of surface ligand passivation for engineering stabilized γ-CsSnI₃ PSCs with high efficiency.

中文翻译：

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通过具有分子间氢键的表面配体稳定具有优化电子特性的正交CsSnI3钙钛矿

目前，基于正交（γ-）CsSnI ₃的绿色卤化锡钙钛矿太阳能电池（PSCs）的探索从根本上受到其固有的不良稳定性的阻碍。在此，基于第一性原理计算，合理设计和研究了三种具有分子间氢键的表面配体钝化构型以稳定γ-CsSnI ₃。发现分子间氢键可以抑制钙钛矿配体和八面体的畸变，从而有利于提高γ-CsSnI ₃的稳定性，这与粘合强度密切相关。此外，现有的分子间氢键可以限制电荷密度的局部化，这有助于通过优化的载流子有效质量促进电子跃迁和迁移率，从而有利于提高 γ-CsSnI ₃ PSC 的性能。目前的工作可能会为推进表面配体钝化策略以高效地设计稳定的γ-CsSnI ₃ PSC提供一些见解。