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Vacuum-Induced Degradation of 2D Perovskites.

ABSTRACT: Two-dimensional (2D) hybrid organic-inorganic perovskites have recently attracted the attention of the scientific community due to their exciting optical and electronic properties as well as enhanced stability upon exposure to environmental factors. In this work, we investigate 2D perovskite layers with a range of organic cations and report on the Achilles heel of these materials-their significant degradation upon exposure to vacuum. We demonstrate that vacuum exposure induces the formation of a metallic lead species, accompanied by a loss of the organic cation from the perovskite. We investigate the dynamics of this reaction, as well as the influence of other factors, such as X-ray irradiation. Furthermore, we characterize the effect of degradation on the microstructure of the 2D layers. Our study highlights that despite earlier reports, 2D perovskites may exhibit instabilities, the chemistry of which should be identified and investigated in order to develop suitable mitigation strategies.

SUBMITTER: Hofstetter YJ

PROVIDER: S-EPMC7031494 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Vacuum-Induced Degradation of 2D Perovskites.

Hofstetter Yvonne J YJ García-Benito Inés I Paulus Fabian F Orlandi Simonetta S Grancini Giulia G Vaynzof Yana Y

Frontiers in chemistry 20200213

Two-dimensional (2D) hybrid organic-inorganic perovskites have recently attracted the attention of the scientific community due to their exciting optical and electronic properties as well as enhanced stability upon exposure to environmental factors. In this work, we investigate 2D perovskite layers with a range of organic cations and report on the Achilles heel of these materials-their significant degradation upon exposure to vacuum. We demonstrate that vacuum exposure induces the formation of a ...[more]

PMID: 32117889

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Project description:Molecular dynamics simulations are utilized to unravel the temperature-driven phase transition in double-layered butylammonium (BA) methylammonium (MA) lead halide perovskite (BA)2(MA)Pb2I7, which holds great promise for a wide range of optoelectronics and sensor applications. The simulations successfully capture the structural transition from low to high symmetry phases with rising temperatures, consistent with experimental observations. The phase transition is initiated at two critical interfaces: the first is between the inorganic and organic layers, where the melting of N-H bonds in BA leads to a significant reduction in hydrogen bonding between BA and iodides, and the second is at the interface between the top and bottom organic layers, where the melting of the tail bonds in BA triggers the phase transition. Following this, BA cations exhibit a patterned and synchronized motion reminiscent of a conical pendulum, displaying a mix of ordered and disordered behaviors prior to evolving into a completely molten and disordered state. While the melting of BA cations is the primary driver of the phase transition, the rotational dynamics of MA cations also plays a critical role in determining the phase transition temperature, influenced by the BA-MA interaction. Such an interaction alters the polarization patterns of MA cations across the phase transition. In particular, an antiparallel polarization pattern is observed in the low-temperature phase. Additionally, displacive elements of the phase transition are identified in the simulations, characterized by the shear and distortion of the inorganic octahedra. Notably, at lower temperatures, the octahedral distortion follows a bimodal distribution, reflecting significant variations in distortion among octahedra. This variation is attributed to an anisotropic hydrogen bonding network between iodides and BA cations. Our study reveals the phenomena and mechanisms extending beyond the order-disorder transition mechanism, suggesting potential phase engineering through strategic tuning of organic and inorganic components.

Dataset Information

Vacuum-Induced Degradation of 2D Perovskites.

Publications

Vacuum-Induced Degradation of 2D Perovskites.

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