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• W4313421504 abstract "Abstract Defects in CH 3 NH 3 PbI 3 perovskites, oxygen species in the air, and local charges play a significant role in the long‐term stability of perovskites. However, the interplay of these factors are complex and their role in the degradation of perovskites at the atomistic level is not well understood. By using density functional theory calculations and chemical bonding analysis, we study the effect of oxygen and local charges on the degradation of perovskites. We find that the easier formation of I vacancies upon oxygen and the accelerated degradation of CH 3 NH 3 PbI 3 by excess electrons via the formation of peroxide species. The creation of peroxide disintegrates the lattice of perovskites on the surfaces and possibly induces a cascade of degradation reactions that eventually destruct the perovskite lattices. We further demonstrate that the addition of holes are beneficial to prevent the formation of the peroxide, therefore can potentially improve the stability of the perovskites. image" @default.
• W4313421504 created "2023-01-06" @default.
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• W4313421504 date "2022-12-28" @default.
• W4313421504 modified "2023-10-09" @default.
• W4313421504 title "Accelerated formation of iodine vacancies in <scp>CH₃NH₃PbI₃</scp> perovskites: The impact of oxygen and charges" @default.
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• W4313421504 doi "https://doi.org/10.1002/eom2.12320" @default.
• W4313421504 hasPublicationYear "2022" @default.
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