Prediction of high-strain polar phases in antiferroelectric 
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 from a multiscale approach

Lisenkov, S.; Yao, Yulian; Bassiri‐Gharb, Nazanin; Ponomareva, I.

doi:10.1103/physrevb.102.104101

Cited by 15 publications

(20 citation statements)

References 33 publications

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“…The double P-E hysteresis loop shown in Figure 2b indicates that synergistically changing the following parameters may optimize the energy storage performance: (1) simultaneously increasing the critical electric fields E A and E B and minimizing the loop area [31]; (2) increasing the P max [28] and minimizing the P r [32]. In practice, due to the dielectric anisotropy of the crystals [113], the energy storage density of identical materials also exhibits a direction-dependent nature [71,97,114,115]. Taking PbZrO 3 as an example, multiscale first-principles computations show that as the E is applied along different crystallographic directions, its phase transition pathways are distinct (Figure 5a).…”

Section: Anisotropic Energy Storagementioning

confidence: 99%

“…Taking PbZrO 3 as an example, multiscale first-principles computations show that as the E is applied along different crystallographic directions, its phase transition pathways are distinct (Figure 5a). On this basis, Lisenkov et al found three high-strain polar phases: a monoclinic (Cc) phase, an orthorhombic (Ima2) phase and a tetragonal (I4cm) phase [114]. (2) increasing the Pmax [28] and minimizing the Pr [32].…”

Section: Anisotropic Energy Storagementioning

confidence: 99%

“…(2) increasing the Pmax [28] and minimizing the Pr [32]. In practice, due to th dielectric anisotropy of the crystals [113], the energy storage density of identical material also exhibits a direction-dependent nature [71,97,114,115]. Taking PbZrO3 as an example multiscale first-principles computations show that as the E is applied along different crys tallographic directions, its phase transition pathways are distinct (Figure 5a).…”

Section: Anisotropic Energy Storagementioning

confidence: 99%

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Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

2021

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Benefitting from exceptional energy storage performance, dielectric-based capacitors are playing increasingly important roles in advanced electronics and high-power electrical systems. Nevertheless, a series of unresolved structural puzzles represent obstacles to further improving the energy storage performance. Compared with ferroelectrics and linear dielectrics, antiferroelectric materials have unique advantages in unlocking these puzzles due to the inherent coupling of structural transitions with the energy storage process. In this review, we summarize the most recent studies about in-situ structural phase transitions in PbZrO3-based and NaNbO3-based systems. In the context of the ultrahigh energy storage density of SrTiO3-based capacitors, we highlight the necessity of extending the concept of antiferroelectric-to-ferroelectric (AFE-to-FE) transition to broader antiferrodistortive-to-ferrodistortive (AFD-to-FD) transition for materials that are simultaneously ferroelastic. Combining discussion of the factors driving ferroelectricity, electric-field-driven metal-to-insulator transition in a (La1−xSrx)MnO3 electrode is emphasized to determine the role of ionic migration in improving the storage performance. We believe that this review, aiming at depicting a clearer structure–property relationship, will be of benefit for researchers who wish to carry out cutting-edge structure and energy storage exploration.

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Section: Anisotropic Energy Storagementioning

confidence: 99%

Section: Anisotropic Energy Storagementioning

confidence: 99%

Section: Anisotropic Energy Storagementioning

confidence: 99%

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Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

2021

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“…As for the effect of point defects, one can see that it breaks local crystallographic symmetry and introduces local chemical pressure and local polarization, as reported in HfO 2 . [53,54] Relative to the capacitor geometry, despite different driving forces, the phase-transition mechanisms [4,5] are expected to be similar given the pinning effect of structural defects and interfaces to electric polarization. [18,19] In addition, the increase of P r induced by neutron irradiation dose in PbZrO 3 suggests that the mechanism reported here may extend to bulk ceramics.…”

Section: Resultsmentioning

confidence: 99%

“…[ 1 ] Towards further improving the recoverable energy density U e = ∫ EdP ( Figure a), two complementary approaches are mainly implemented so far: the macroscopic one by developing novel material design strategies such as polymorphic nanodomain [ 2 ] and grain‐orientation‐engineered multilayers, [ 3 ] and the microscopic one by unveiling the energy‐storage pathway and mechanism. [ 4,5 ] Obviously, in situ revealing the energy‐storage pathway provides a fundamental perspective to elaborate the structure – property relationship. Nevertheless, the ultrafast charging and discharging processes, completed in milliseconds or less, in traditional parallel‐plate capacitors (Figure 1a) bring great challenges to capture the transient transition between different phase states.…”

Section: Introductionmentioning

confidence: 99%

In Situ Observation of Point‐Defect‐Induced Unit‐Cell‐Wise Energy Storage Pathway in Antiferroelectric PbZrO₃

Wei

Jia

Roleder

et al. 2021

Adv Funct Materials

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Phase transition is established to govern electrostatic energy storage for antiferroelectric (AFE)‐type dielectric capacitors. However, the source of inducing the phase transition and the pathway of storing the energy remains elusive so far given the ultrafast charging/discharging process under normal working conditions. Here, by slowing down the phase‐transition speed using electron‐beam irradiation as an external stimulus, the in situ dynamic energy‐storage process in AFE PbZrO3 is captured by using atomic‐resolution transmission electron microscopy. Specifically, it is found that oxygen‐lead‐vacancy‐induced defect core acts as a seed to initiate the antiferrodistortive‐to‐ferrodistortive transition in antiparallel‐Pb‐based structural frames. Associated with polarity evolution of the compressively strained defect core, the ferroelectric (FE)–ferrodistortive state expands bilaterally along the b‐axis direction and then develops into charged domain configurations during the energy‐storage process, which is further evidenced by observations at the ordinary FE states. With filling the gap of perception, the findings here provide a straightforward approach of unveiling the unit‐cell‐wise energy storage pathway in chemical defect‐engineered dielectric ceramics.

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2D Antiferroelectric Hybrid Perovskite with a Large Breakdown Electric Field And Energy Storage Density

et al. 2023

Adv Funct Materials

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Energy conversion and storage devices are highly desirable for the sustainable development of human society. Hybrid organic–inorganic perovskites have shown great potential in energy conversion devices including solar cells and photodetectors. However, its potential in energy storage has seldom been explored. Here the crystal structure and electrical properties of the 2D hybrid perovskite (benzylammonium)2PbBr4 (PVK‐Br) are investigated, and the consecutive ferroelectric‐I (FE1) to ferroelectric‐II (FE2) then to antiferroelectric (AFE) transitions that are driven by the orderly alignment of benzylamine and the distortion of [PbBr6] octahedra are found. Furthermore, accompanied by field‐induced AFE to FE transition near room temperature, a large energy storage density of ≈1.7 J cm−3 and a wide working temperature span of ≈70 K are obtained; both of which are among the best in hybrid AFEs. This good energy storage performance is attributed to the large polarization of ≈7.6 µC cm−2 and the high maximum electric field of over 1000 kV cm−1, which, as revealed by theoretical calculations, originate from the cooperative coupling between the [PbBr6] octahedral framework and the benzylamine molecules. The research clarifies the discrepancy in the phase transition character of PVK‐Br and shed light on developing high‐performance energy storage devices based on 2D hybrid perovskite.

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Prediction of high-strain polar phases in antiferroelectric PbZrO3 from a multiscale approach

Cited by 15 publications

References 33 publications

Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

In Situ Observation of Point‐Defect‐Induced Unit‐Cell‐Wise Energy Storage Pathway in Antiferroelectric PbZrO₃

2D Antiferroelectric Hybrid Perovskite with a Large Breakdown Electric Field And Energy Storage Density

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Prediction of high-strain polar phases in antiferroelectric PbZrO3 from a multiscale approach

Cited by 15 publications

References 33 publications

Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

Structural Phase Transition and In-Situ Energy Storage Pathway in Nonpolar Materials: A Review

In Situ Observation of Point‐Defect‐Induced Unit‐Cell‐Wise Energy Storage Pathway in Antiferroelectric PbZrO3

2D Antiferroelectric Hybrid Perovskite with a Large Breakdown Electric Field And Energy Storage Density

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Product

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In Situ Observation of Point‐Defect‐Induced Unit‐Cell‐Wise Energy Storage Pathway in Antiferroelectric PbZrO₃