Elastic Properties of Photovoltaic Single Crystal Cs2AgBiBr6

Lun, Yingzhuo; Liu, J.; Wei, Bin; Gao, Ziyan; Wang, X.; Hong, Jiawang

doi:10.1007/s11340-021-00768-9

Cited by 8 publications

(5 citation statements)

References 38 publications

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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%

“…They observed very low shear modulus C 44 (<8 GPa) among these compounds. Recently, contact resonance atomic force microscopy (CR-AFM) and a laser ultrasonic technique 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 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.…”

Section: Introductionmentioning

confidence: 99%

“…They summarized three chemical factors that might influence the mechanical behavior of organic−inorganic hybrid perovskites: (i) B−X bond strength, (ii) packing density, and (iii) hydrogen bonding between the organic cation and the inorganic framework. 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.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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“…The Young's modulus of the bulk MAPbI 3 film is measured using nanoindentation tests as it is reliable for quantitative measurements of perovskite materials. 26 Typical load−displacement curves are presented in Figure 1c. The reduced modulus E r is obstained using the standard Oliver− Pharr method, 27,28 and the calculation of Young's modulus through E r is given in the methods section.…”

mentioning

confidence: 99%

“…Scanning electron microscopy (SEM) secondary electron images (Figure b) display dense granular particles with sizes of 100–300 nm obtained for approximately 83.4% grains. The Young’s modulus of the bulk MAPbI 3 film is measured using nanoindentation tests as it is reliable for quantitative measurements of perovskite materials . Typical load–displacement curves are presented in Figure c.…”

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confidence: 99%

Photoinduced Strain in Organometal Halide Perovskites

Li¹,

Jiao

Qin

et al. 2023

J. Phys. Chem. Lett.

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There is a lack of fundamental understanding of mechano-electro-optical multifield coupling for organometallic halide perovskites (OHPs). In this study, the effect of light irradiation on OHPs’ mechanical properties was investigated by atomic force microscopy. In the dark, an MAPbI3 film was dominated by grains with a Young’s modulus of approximately 5.94 GPa, which decreased to 2.97 GPa under light illumination. The photoinduced strain distribution within the polycrystalline MAPbI3 film was not uniform, and the maximum strain generated inside individual grains was 5.8%. Furthermore, the illumination-induced strain promoted the formation of ferroelastic domains. The Young’s modulus of one domain increased from 8.99 to 25.27 GPa, whereas the Young’s modulus of an adjacent domain decreased from 14.9 to 1.30 GPa. According to the density-functional-theory calculations, the observed photoinduced strain-promoted variations in mechanical properties were caused by the reversible migration of MA+ cations. These findings can help establish the relationship among the mechanical-chemical-optoelectronic characteristics of OHPs.

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Phonon Coherence in Bismuth‐Halide Perovskite Cs₃Bi₂Br₉ With Ultralow Thermal Conductivity

Li,

Wei

et al. 2024

Adv Funct Materials

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Halide perovskites emerge as promising candidates for thermoelectrics due to their ultralow thermal conductivity. The conventional theory based on the phonon gas model, which treats thermal transport as particle‐like behavior, shows limitations to describe the unusual thermal transport property in some halide perovskites with strong anharmonicity. Here, the significance of phonon coherence effect on thermal transport of bismuth‐halide perovskite Cs3Bi2Br9 is reported by inelastic neutron scattering and simulations including density functional theory and machine‐learning potential based molecular dynamics. This study shows that the restrictive low‐energy acoustic phonons lead to the limited particle‐like thermal conductivity, which seriously underestimates the lattice thermal conductivity of Cs3Bi2Br9. The significant contribution of wave‐like optical phonon modes, driven by the coherence effect, accounts for an additional ≈50% wave‐like thermal conductivity. Besides, the experimental weak temperature dependence of thermal conductivity along z direction (κ ≈T−0.35) is well reproduced by calculation (κ ≈T−0.37) when including phonon coherence. This work highlights the critical role of phonon coherence in Cs3Bi2Br9 and enhances understanding on the unusual thermal transport properties in halide perovskites and other related materials with strong anharmonicity.

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Elastic Properties of Photovoltaic Single Crystal Cs2AgBiBr6

Cited by 8 publications

References 38 publications

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

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

Photoinduced Strain in Organometal Halide Perovskites

Phonon Coherence in Bismuth‐Halide Perovskite Cs₃Bi₂Br₉ With Ultralow Thermal Conductivity

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Elastic Properties of Photovoltaic Single Crystal Cs2AgBiBr6

Cited by 8 publications

References 38 publications

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

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

Photoinduced Strain in Organometal Halide Perovskites

Phonon Coherence in Bismuth‐Halide Perovskite Cs3Bi2Br9 With Ultralow Thermal Conductivity

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Product

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About

Phonon Coherence in Bismuth‐Halide Perovskite Cs₃Bi₂Br₉ With Ultralow Thermal Conductivity