Atomic structure and electrical/ionic activity of antiphase boundary in CH3NH3PbI3

Chen, Shulin; Wu, Chenjun; Shang, Qiuyu; Liu, Zhetong; He, Caili; Zhou, Wenke; Zhao, Jinjin; Zhang, Jingmin; Qi, Junlei; Zhang, Qing; Wang, Xiao; Li, Jiangyu; Gao, Peng

doi:10.1016/j.actamat.2022.118010

Cited by 7 publications

(5 citation statements)

References 56 publications

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“…DFT calculations further suggest that the APBs repel electrons and holes, facilitating fast ion diffusion. [49,50] In addition, a few atomic layers on the sides of an individual RP-APB show strain concentration (indicated by arrows in Figure 2B,C), while the strain concentration in a broader area on the side of GB can be observed in Figure 2F. It can be interpreted that the compressive strain could be effectively compensated during the formation of RP-APB originating from edge-type partial dislocations.…”

Section: Resultsmentioning

confidence: 92%

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Atomically Deciphering the Phase Segregation in Mixed Halide Perovskite

Yang,

Yin,

et al. 2024

Adv Funct Materials

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Mixed‐halide perovskites show promising applications in tandem solar cells owing to their adjustable bandgap. One major obstacle to their commercialization is halide phase segregation, which results in large open‐circuit voltage deficiency and J‐V hysteresis. However, the ambiguous interplay between structural origin and phase segregation often results in aimless and unspecific optimization strategies for the device's performance and stability. An atomic scale is directly figured out the abundant Ruddlesden‐Popper anti‐phase boundaries (RP‐APBs) within a CsPbIBr2 polycrystalline film and revealed that phase segregation predominantly occurs at RP‐APB‐enriched interfaces due to the defect‐mediated lattice strain. By compensating their structural lead halide, such RP‐APBs are eliminated, and the decreasing of strain can be observed, resulting in the suppression of halide phase segregation. The present work provides the deciphering to precisely regulate the perovskite atomic structure for achieving photo‐stable mixed halide wide‐bandgap perovskites of high‐efficiency tandem solar cell commercial applications.

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Section: Resultsmentioning

confidence: 92%

“…DFT calculations further suggest that the APBs repel electrons and holes, facilitating fast ion diffusion. [ 49,50 ]…”

Section: Resultsmentioning

confidence: 99%

Atomically Deciphering the Phase Segregation in Mixed Halide Perovskite

Yang,

Yin,

et al. 2024

Adv Funct Materials

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“…However, the critical dose identified by this protocol sets up an important reference by limiting the total maximum dose allowed to avoid beam-induced artifacts for further TEM-based characterizations. For example, unveiling atomic structural information on intragrain planar defects, such as antiphase boundary [65] and twin/stacking fault, [19] by reliable S/TEM imaging approach, facilitates the construction of accurate lattice models for optimization of high performance and stable OIHP devices. [18,66]…”

Section: Main Textmentioning

confidence: 99%

Unveiling the Intrinsic Structure and Intragrain Defects of Organic–Inorganic Hybrid Perovskites by Ultralow Dose Transmission Electron Microscopy

et al. 2023

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increased over the past decade. This is attributed to the intrinsically excellent photoelectric properties of photoactive perovskite materials, including tunable bandgap, high absorption coefficient, long carrier diffusion length, high photoluminescence quantum yield, and high color purity. [3][4][5] However, the long-term instability of PSCs [6] and PeLEDs [7] limits future commercialization. Device performance gradually degrades under external stimuli, such as moisture, oxygen, light, heat, and electric fields, [8] causing photocarrier recombination and ion migration [9] which are intimately linked to the device microstructure. [10,11] Perovskites are typically fabricated through techniques such as solution process [12][13][14] or thermal evaporation, [15] which can lead to local fluctuations in the microstructural features, such as the presence of grain boundaries, [16,17] intragrain defects, [18,19] surfaces, [20,21] and inhomogeneous domain structures. [22,23] These microstructures have a significant effect on recombination, carrier transport, band alignment, and electrical instability. [24] Transmission electron microscopy (TEM), combined with energy-dispersive X-ray spectroscopy (EDS), [25,26] electron energy loss spectroscopy (EELS), [16] cathodoluminescence (CL), [27] and photoluminescence [28] can provide direct and indispensable insights into the structure, composition, andThe ORCID identification number(s) for the author(s) of this article can be found under

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“…One major hurdle in this research direction is to reliably image the microstructure and dynamics of intragrain defects and impurities in perovskites 3,[17][18][19][20] . Transmission electron microscopy (TEM) is a workhorse tool for materials characterization with high spatial resolution, which has been leveraged to demonstrate unambiguous observation of atomic-scale details of perovskites [21][22][23][24][25] . In a recent study, we reported a simple, modified scanning TEM (STEM) method in conjunction with focus ion beam (FIB) nanofabrication of perovskite sample specimen, which allows direct, reliable observation of perovskite microstructures that are embedded in PSCs 26 .…”

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confidence: 99%

Intragrain impurity annihilation for highly efficient and stable perovskite solar cells

Cai,

Li,

Zhang

et al. 2024

Nat Commun

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Intragrain impurities can impart detrimental effects on the efficiency and stability of perovskite solar cells, but they are indiscernible to conventional characterizations and thus remain unexplored. Using in situ scanning transmission electron microscopy, we reveal that intragrain impurity nano-clusters inherited from either the solution synthesis or post-synthesis storage can revert to perovskites upon irradiation stimuli, leading to the counterintuitive amendment of crystalline grains. In conjunction with computational modelling, we atomically resolve crystallographic transformation modes for the annihilation of intragrain impurity nano-clusters and probe their impacts on optoelectronic properties. Such critical fundamental findings are translated for the device advancement. Adopting a scanning laser stimulus proven to heal intragrain impurity nano-clusters, we simultaneously boost the efficiency and stability of formamidinium-cesium perovskite solar cells, by virtual of improved optoelectronic properties and relaxed intra-crystal strain, respectively. This device engineering, inspired and guided by atomic-scale in situ microscopic imaging, presents a new prototype for solar cell advancement.

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Atomic structure and electrical/ionic activity of antiphase boundary in CH3NH3PbI3

Cited by 7 publications

References 56 publications

Atomically Deciphering the Phase Segregation in Mixed Halide Perovskite

Atomically Deciphering the Phase Segregation in Mixed Halide Perovskite

Unveiling the Intrinsic Structure and Intragrain Defects of Organic–Inorganic Hybrid Perovskites by Ultralow Dose Transmission Electron Microscopy

Intragrain impurity annihilation for highly efficient and stable perovskite solar cells

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