Encapsulation within resin films is a promising approach for isolating perovskite materials from water. To gain fundamental insight into these systems, we performed first-principles calculations of macromolecule (polymerized siloxane; epoxy cured by phthalic anhydride; graphene sheet) coatings for the waterproofing of methylammonium lead iodide perovskite (MAPbI₃) surfaces. Our calculations reveal that alternating attractive/resistant functional groups on the siloxane- or epoxy-modified MAPbI₃ surfaces hinder the water diffusion process. Moreover, we examined a no-defect graphene sheet for its ability to isolate MAPbI₃ from water molecules. The hydrophobicity of the graphene resulted in water molecules forming clusters, rather than dispersing, upon the sheet.

中文翻译：

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吸附在CH ₃ NH ₃ PbI ₃表面上的大分子的耐水性：第一性原理研究

树脂膜内的封装是一种从水中分离钙钛矿材料的有前途的方法。为了获得对这些系统的基本了解，我们对高分子（聚合的硅氧烷；通过邻苯二甲酸酐固化的环氧树脂；石墨烯片）涂层的第一性原理进行了计算，以用于甲基碘化碘化铅钙钛矿（MAPbI ₃）表面的防水处理。我们的计算表明，硅氧烷或环氧改性的MAPbI ₃表面上交替的吸引/抗性官能团阻碍了水的扩散过程。此外，我们检查了无缺陷石墨烯片材从水分子中分离MAPbI _3的能力。石墨烯的疏水性导致水分子在薄片上形成簇，而不是分散。