A- or X-site mixture on mechanical properties of APbX3 perovskite single crystals

Ma, Lin; Li, Wanpeng; Yang, Kaixiang; Bi, Jianjun; Feng, Jicun; Zhang, Jiabei; Yan, Zheng‐Guang; Zhou, Xiaoyuan; Liu, Cuixiu; Yuan, Jun; Huang, J.C.; Han, Xiaodong

doi:10.1063/5.0015569

Cited by 29 publications

(23 citation statements)

References 34 publications

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“…Although the A-site cation has a non-negligible effect on the mechanical properties of halide perovskites ABX 3 , the influence of inorganic frameworks [BX 6 ] plays a major role in determining their mechanical strength. ,,, Therefore, we focus mainly on investigating the effect of B-site cations and X-site anions on the mechanical properties of ABX 3 . Here, we choose the cubic inorganic perovskites CsBX 3 (B 2+ = Pb, Sn; X – = Cl, Br, I) and CsGeCl 3 as examples to illustrate the impact of chemical composition on the mechanical properties, and these structures have been synthesized experimentally by other researchers (see Table S1).…”

Section: Resultsmentioning

confidence: 99%

“…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%

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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: Resultsmentioning

confidence: 99%

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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“…[ 41 ] With a higher Pb—Cl bond strength, the [PbX 6 ] 4− frameworks in MAPbCl 3 are expected to be less deformable than those in the other halides, thus suggesting the lowest piezoelectric effect. [ 42 , 43 ] Because the central cavity occupied by the MA + cation in the perovskite structure is small, and because the large electronegativity of Cl induces strong hydrogen bonds of N—H⋯X, MA + may undergo limited deformation in MAPbCl 3 under external stress. It should be also mentioned that the reported Young's moduli, that is, 15.9 GPa for MAPbI 3 , 17.8 GPa for MAPbBr 3 , and 19.9 GPa for MAPbCl 3 , are correlative to the changing trend concerning deformable nature in the order of I > Br > Cl.…”

Section: Resultsmentioning

confidence: 99%

Anion‐Dependent Polarization and Piezoelectric Power Generation in Hybrid Halide MAPbX₃ (X = I, Br, and Cl) Thin Films with Out‐of‐Plane Structural Adjustments

Kim

Park

et al. 2022

Advanced Science

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Anion-dependent differences in the electromechanical energy harvesting capability of perovskite halides have not been experimentally demonstrated thus far. Herein, anion-dependent piezoelectricity and bending-driven power generation in high-quality methylammonium lead halide MAPbX 3 (X = I, Br, and Cl) thin films are explored; additionally, anisotropic in situ strain is imposed to improve energy harvesting under tensile bending. After applying the maximum in situ strain of −0.73% for all the halide thin films, the MAPbI 3 thin-film harvester exhibited a peak voltage/current of ≈23.1 V/≈1703 nA as the best values, whereas MAPbBr 3 and MAPbCl 3 demonstrated ≈5.6 V/≈176 nA and ≈3.3 V/≈141 nA, respectively, under identical bending conditions. Apart from apparent ferroelectricity of tetragonal MAPbI 3 , origin of the piezoelectricity in both cubic MAPbBr 3 and MAPbCl 3 is explored as being related to organic-inorganic hydrogen bonding, lattice distortion, and ionic migration, with experimental supports of effective piezoelectric coefficient and grain boundary potential. Conclusively, piezoelectricity of the cubic halides is assumed to be due to their soft polarity modes and relatively low elastic modulus with vacancies contributing to space-charge polarization. In the case of ferroelectric MAPbI 3 , the distortion of PbI 6 octahedra and atomic displacement within each octahedron are quantitatively estimated.

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Section: Doping Strategiesmentioning

confidence: 99%

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Jin

Lou

Wang

2023

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up, but their weaknesses (bad stability and low efficiency) are obvious although it is expected as a promising candidate to address the toxicity of lead. [33] There are at least four main issues to be solved: i) The poor stability due to the oxidation of Sn 2+ in a low water and oxygen environment.ii) The low formation energy of Sn vacancies. iii) The fast formation rate of perovskite leads to poor film formation quality. iv) The mismatch of energy levels between SOIHP layer and the charge transport layer results in the charge transport barrier. [34] Therefore, it is urgent to resolve these problems in the POIHPs and SOIHPs to improve their performance, promoting the commercial application of perovskites in many fields. In order to address the issues aforementioned, compositional engineering plays a key role in achieving highly efficient and stable OIHPs. Notably, the modification of properties through ion doping is an effective way to improve the performance and broaden the application field of OIHPs in recent years, [1,[35][36][37][38][39][40] involving solar cells, light-emitting diodes, transistors, and so on. [1,4,6,41] In order to better understand doping, it is important to study the structural characteristics of perovskites. There are two main kinds of perovskites 3D and 2D perovskites, which were extensively explored in recent years. The typical 3D structure can be expressed as ABX 3 , where A is an organic cation such as CH 3 NH 3 + (MA), (NH 2 ) 2 CH + (FA), and Cs + ; B is a divalent cation such as Pb 2+ and Sn 2+ (we only mentioned in this article); X is halogen anions such as Cl − , Br − , and I − , respectively. The 2D perovskites can be categorized as Ruddlesden-Popper phase (RPP) A' 2 A n-1 B n X 3n+1 with 1 ≤ n < ∞, Dion-Jacobson phase (DJP) A''A n-1 B n X 3n+1 with 1 ≤ n < ∞, and alternating cations in the interlayer phase (ACIP) A'''A n B n X 3n+1 , where the A', A'' and A''' are an organic spacer cation such as aromatic or aliphatic alkylammonium monovalent cations; diamine compounds with two amino groups forming hydrogen bonds on both ends with the inorganic "quantum wells" (bivalent cations), and guanidine (GA), respectively. [1,[42][43][44] There are also lower-dimension (LD) perovskites such as 1D and 0D. [45][46][47] The ions doping can occur at the A, B, and X sites, or simultaneously happen at these sites. The doping that we mentioned in perovskite may differ from other semiconductors where it refers to a very small concentration of element addition, while our "doping" refers to a large amount of element addition which is more like an alloy or so. With the different doping strategies, the properties of POIHP and SOIHP can be effectively controlled or modified. The relationship between the

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A- or X-site mixture on mechanical properties of APbX₃ perovskite single crystals

Cited by 29 publications

References 34 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

Anion‐Dependent Polarization and Piezoelectric Power Generation in Hybrid Halide MAPbX₃ (X = I, Br, and Cl) Thin Films with Out‐of‐Plane Structural Adjustments

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

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A- or X-site mixture on mechanical properties of APbX3 perovskite single crystals

Cited by 29 publications

References 34 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

Anion‐Dependent Polarization and Piezoelectric Power Generation in Hybrid Halide MAPbX3 (X = I, Br, and Cl) Thin Films with Out‐of‐Plane Structural Adjustments

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

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A- or X-site mixture on mechanical properties of APbX₃ perovskite single crystals

Anion‐Dependent Polarization and Piezoelectric Power Generation in Hybrid Halide MAPbX₃ (X = I, Br, and Cl) Thin Films with Out‐of‐Plane Structural Adjustments