Dataset Information

Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites.

ABSTRACT: Lead halide perovskites are extensively investigated as efficient solution-processable materials for photovoltaic applications. The greatest stability and performance of these compounds are achieved by mixing different ions at all three sites of the APbX₃ structure. Despite the extensive use of mixed lead halide perovskites in photovoltaic devices, a detailed and systematic understanding of the mixing-induced effects on the structural and dynamic aspects of these materials is still lacking. The goal of this review is to summarize the current state of knowledge on mixing effects on the structural phase transitions, crystal symmetry, cation and lattice dynamics, and phase diagrams of three- and low-dimensional lead halide perovskites. This review analyzes different mixing recipes and ingredients providing a comprehensive picture of mixing effects and their relation to the attractive properties of these materials.

SUBMITTER: Simenas M

PROVIDER: S-EPMC10941198 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature

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Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites.

Simenas Mantas M Gagor Anna A Banys Juras J Maczka Miroslaw M

Chemical reviews 20240229 5

Lead halide perovskites are extensively investigated as efficient solution-processable materials for photovoltaic applications. The greatest stability and performance of these compounds are achieved by mixing different ions at all three sites of the APbX<sub>3</sub> structure. Despite the extensive use of mixed lead halide perovskites in photovoltaic devices, a detailed and systematic understanding of the mixing-induced effects on the structural and dynamic aspects of these materials is still la ...[more]

PMID: 38421808

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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

Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites.

Publications

Phase Transitions and Dynamics in Mixed Three- and Low-Dimensional Lead Halide Perovskites.

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