Mechanics-coupled stability of metal-halide perovskites

Tu, Qing; Kim, Doyun; Shyikh, Mohammed; Kanatzidis, Mercouri G.

doi:10.1016/j.matt.2021.06.028

Cited by 58 publications

(86 citation statements)

References 166 publications

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“…This further confirms that tuning the interactions between the 2D perovskite layers can be an effective approach to tailor the mechanical behavior of 2D perovskites, as suggested by some of us in earlier publications. − The obtained hardness values (i.e., the resistance to plastic deformation) generally follow the same trend of elastic modulus, though the difference between (AA) 2 MA 2 Pb 3 I 10 and (BA) 2 MA 2 Pb 3 I 10 is less dramatic. The rich compositional parameter space and associated interesting new structures (details in the following section) of the three series of novel 2D perovskites reported here calls for a thorough investigation of their mechanical properties to study the structure–mechanical property relationship of 2D RP perovskites as a function of the organic component ,,− and establish guidelines for material design to improve the mechanical stability issues of 2D perovskites …”

Section: Resultsmentioning

confidence: 99%

“…The rich compositional parameter space and associated interesting new structures (details in the following section) of the three series of novel 2D perovskites reported here calls for a thorough investigation of their mechanical properties to study the structure−mechanical property relationship of 2D RP perovskites as a function of the organic component 98,100,102−104 and establish guidelines for material design to improve the mechanical stability issues of 2D perovskites. 101 Description of Crystal Structures. The structures of all t h r e e s e r i e s :…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Thick-Layer Lead Iodide Perovskites with Bifunctional Organic Spacers Allylammonium and Iodopropylammonium Exhibiting Trap-State Emission

et al. 2022

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The nature of the organic cation in two-dimensional (2D) hybrid lead iodide perovskites tailors the structural and technological features of the resultant material. Herein, we present three new homologous series of (100) lead iodide perovskites with the organic cations allylammonium (AA) containing an unsaturated CC group and iodopropylammonium (IdPA) containing iodine on the organic chain: (AA)2MA n –1Pb n I3n+1 (n = 3–4), [(AA) x (IdPA)1–x ]2MA n –1Pb n I3n+1 (n = 1–4), and (IdPA)2MA n –1Pb n I3n+1 (n = 1–4), as well as their perovskite-related substructures. We report the in situ transformation of AA organic layers into IdPA and the incorporation of these cations simultaneously into the 2D perovskite structure. Single-crystal X-ray diffraction shows that (AA)2MA2Pb3I10 crystallizes in the space group P21/c with a unique inorganic layer offset (0, <1/2), comprising the first example of n = 3 halide perovskite with a monoammonium cation that deviates from the Ruddlesden–Popper (RP) halide structure type. (IdPA)2MA2Pb3I10 and the alloyed [(AA) x (IdPA)1–x ]2MA2Pb3I10 crystallize in the RP structure, both in space group P21/c. The adjacent I···I interlayer distance in (AA)2MA2Pb3I10 is ∼5.6 Å, drawing the [Pb3I10]4– layers closer together among all reported n = 3 RP lead iodides. (AA)2MA2Pb3I10 presents band-edge absorption and photoluminescence (PL) emission at around 2.0 eV that is slightly red-shifted in comparison to (IdPA)2MA2Pb3I10. The band structure calculations suggest that both (AA)2MA2Pb3I10 and (IdPA)2MA2Pb3I10 have in-plane effective masses around 0.04m 0 and 0.08m 0, respectively. IdPA cations have a greater dielectric contribution than AA. The excited-state dynamics investigated by transient absorption (TA) spectroscopy reveal a long-lived (∼100 ps) trap state ensemble with broad-band emission; our evidence suggests that these states appear due to lattice distortions induced by the incorporation of IdPA cations.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Thick-Layer Lead Iodide Perovskites with Bifunctional Organic Spacers Allylammonium and Iodopropylammonium Exhibiting Trap-State Emission

et al. 2022

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“…At extreme bending radii, in devices with careful selection of substrate and device layers, the perovskite layer becomes the most fragile layer (Figure a,b). Adding flexible polymer at the grain boundaries can increase the flexibility of perovskite–polymer composite films because the films preferentially fracture between grains . Additionally, if the polymer is hydrophilic like poly(vinyl alcohol) (PVA), the polymer will trap moisture and inhibit its ingression into the perovskite lattice.…”

Section: Healing Mechanical Degradationmentioning

confidence: 99%

Degradation and Self-Healing in Perovskite Solar Cells

Finkenauer

Akriti

et al. 2022

ACS Appl. Mater. Interfaces

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Organic−inorganic halide perovskites are well-known for their unique self-healing ability. In the presence of strong external stimuli, such as light, temperature, and moisture, high-energy defects are created which can be healed by removing the perovskite from the degradation source. This self-healing ability has been showcased in devices with recoverable performance and day-and-night cycling operation to dramatically extend the device lifetime and even mechanical durability. However, to date, the mechanistic details and theory around this captivating trait are sparse and convoluted by the complex nature of perovskites. With a clear understanding of the intrinsic self-healing property, perovskite solar cells with extended lifetimes and durability can be designed to realize the large-scale commercialization of perovskite solar cells. Here, we spotlight the relevant degradation and self-healing literature and then propose design strategies to help conceptualize future research.

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“…Currently, there have been some theoretical and experimental studies on the mechanical properties of halide perovskites. − Feng first investigated the elastic properties of MABX 3 (MA + = CH 3 NH 3 ; B 2+ = Sn, Pb; and X – = Br, I) by performing first-principles calculations. They found that the elastic properties of these compounds were determined by the type and strength of the chemical bond B–X.…”

Section: Introductionmentioning

confidence: 99%

“…Ferreira et al 27 Recently, contact resonance atomic force microscopy (CR-AFM) 35 and a laser ultrasonic technique 36 were also employed to measure the elastic modulus and elastic anisotropy of halide perovskites. In addition to three-dimensional (3D) halide perovskites, Tu et al 34 investigated a series of two-dimensional (2D) organic−inorganic hybrid lead halide perovskites by nanoindentation to explore the effects of organic cations and inorganic layers on the out-of-plane mechanical properties. However, despite the considerable progress, the report on a detailed and systematic study of the critical factors influencing the mechanical properties of halide perovskites is still rare from a theoretical perspective.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Factors Affecting the Mechanical Properties of Halide Perovskites from First-Principles Calculations

Zhao

Chu

et al. 2022

J. Phys. Chem. C

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In practical applications, the mechanical properties of halide perovskites (e.g., ABX3; A = monovalent cation; B = divalent metal cation; X = halogen anion) are of fundamental importance in achieving the durability of perovskite-based devices. In contrast to the widely studied photovoltaic properties, the composition/structure–mechanical property relationship in halide perovskites remains largely unexplored. Here, taking cesium-based halide perovskite models as examples, we have investigated the effects of chemical composition, phase transition, structural dimensionality, octahedral layer thickness, and octahedral connectivity on their mechanical properties using first-principles calculations. Our calculations show that the geometric factors (i.e., ionic radius, bond length, and tolerance factor) can reasonably explain the elastic property trends when varying the X-site component. The electronic factors (i.e., electronegativity) also play an important role in determining the mechanical strength when varying the B-site component. The phase transition, the structural dimensionality, the thickness of the [BX6] octahedral layer, and the [BX6] octahedral connectivity have a crucial influence on the mechanical properties if the chemical composition remains unchanged. Our results provide valuable insights into the composition/structure–mechanical property relationship of halide perovskites, which can guide the material design and device optimization to achieve desired mechanical properties.

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Mechanics-coupled stability of metal-halide perovskites

Cited by 58 publications

References 166 publications

Thick-Layer Lead Iodide Perovskites with Bifunctional Organic Spacers Allylammonium and Iodopropylammonium Exhibiting Trap-State Emission

Thick-Layer Lead Iodide Perovskites with Bifunctional Organic Spacers Allylammonium and Iodopropylammonium Exhibiting Trap-State Emission

Degradation and Self-Healing in Perovskite Solar Cells

Unraveling the Factors Affecting the Mechanical Properties of Halide Perovskites from First-Principles Calculations

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