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Atomistic origins of CH3NH3PbI3 degradation to PbI2 in vacuum

Deretzis, I., Alberti, A., Pellegrino, G., Smecca, E., Giannazzo, F., Sakai, N., Miyasaka, T., La Magna, A.·2015·Applied Physics Letters

Abstract

We study the mechanisms of CH3NH3PbI3 degradation and its transformation to PbI2 by means of X-ray diffraction and the density functional theory. The experimental analysis shows that the material can degrade in both air and vacuum conditions, with humidity and temperature-annealing strongly accelerating such process. Based on ab initio calculations, we argue that even in the absence of humidity, a decomposition of the perovskite structure can take place through the statistical formation of molecular defects with a non-ionic character, whose volatility at surfaces should break the thermodynamic defect equilibria. We finally discuss the strategies that can limit such phenomenon and subsequently prolong the lifetime of the material.

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Metadata

Authors
Deretzis, I., Alberti, A., Pellegrino, G., Smecca, E., Giannazzo, F., Sakai, N., Miyasaka, T., & La Magna, A.
Venue
Applied Physics Letters
Published
2015-03-30
Volume
106
Issue
13
ISSN
  • 0003-6951 (ISSN-L)
  • 1077-3118
OpenAlex
W1980699969
Cited by
185
References
0
FWCI
13.79
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Atomistic origins of CH3NH3PbI3 degradation to PbI2 in vacuum. https://app.cochat.ai/papers/10.1063/1.4916821
The paper
Deretzis, I., Alberti, A., Pellegrino, G., Smecca, E., Giannazzo, F., Sakai, N., Miyasaka, T., & La Magna, A. (2015). Atomistic origins of CH3NH3PbI3 degradation to PbI2 in vacuum. Applied Physics Letters. https://doi.org/10.1063/1.4916821

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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.