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Broadband blue emission in zero-dimensional perovskites has received considerable attention, which is very important for the realization of stable blue-light emitters; however, the underlying formation mechanism remains unclear. Based on first-principles calculations, we have systematically studied the self-trapped excitons (STEs) behavior and luminescence properties in 0D-(DMA)4PbI6 perovskite. Our calculations show that there is a significant difference between the intrinsic STE luminescence mechanism (∼2.51 eV) and experimental observations (∼2.70 eV). In contrast, we found that the iodine vacancy (VI) is energetically accessible and exhibits a shallow charge transition level at ∼2.69 eV (0/+1) above the valence band maximum, which provides the initial local well for the STEs formation. Moreover, the low electronic dimension synergistic Jahn–Teller distortion facilitates the formation of extrinsic excitons self-trapping. Further excited state electronic structure analysis and configuration coordinate diagram calculations confirmed that the broadband blue emission in 0D-(DMA)4PbI6 is the origin of VI-induced extrinsic STEs instead of intrinsic STEs. Therefore, our simulation results rationalize the experimental phenomena and provide important insights into the formation mechanism of STEs in low-dimensional perovskite systems. [ABSTRACT FROM AUTHOR]

Hybrid organic–inorganic perovskite solar cells have attracted significant attention in the field of optoelectronics due to their exceptional photovoltaic and optoelectronic properties. Although lead (Pb)-based perovskites exhibit the highest power conversion efficiencies, concerns about their toxicity and environmental impact have prompted significant research activities to explore alternative compositions. In this regard, a special emphasis has been devoted to tin (Sn) and germanium (Ge) based perovskites. In order to reveal the full potential of Sn–Ge based perovskites, we computationally screened perovskites with a general formula of A 0.5 A 0.5 ′ S n y G e 1 − y X 3 (y = 0.00, 0.25, 0.50, 0.75, 1.00) at the density functional theory level, particularly using the HSE06 hybrid functional. By using 18 A/A′-cations, four X-anions, and five different y compositions, a total of 7695 perovskites in cubic (C), orthogonal (O), and tetragonal (T) phases were considered, and the most promising ones have been filtered out based on their formation energy and bandgap. More specifically, 596, 525, and 542 C-, O-, and T-phase perovskites have been identified with a HSE06 bandgap range of 1.0–2.0 eV. While the Sn1.00Ge0.00 composition was dominated for both C- and O-phases, for the T-phase, a higher number of promising perovskites were obtained with the Sn0.75Ge0.25 composition. It has also been found that Sn-rich perovskites exhibit more favorable bandgap characteristics compared to Ge-rich ones. FA, MS, MA, K, Cs, and Rb are the most favored A/A′-cations in these promising perovskites. Moreover, I− overwhelmingly prevails as the dominant anion. Further experimental validation may uncover the true capabilities and practical applicability of these promising perovskites. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D)/three-dimensional (3D) halide perovskite heterostructures have been extensively studied for their ability to combine the outstanding long-term stability of 2D perovskites with the superb optoelectronic properties of 3D perovskites. While current studies mostly focus on vertically stacked 2D/3D perovskite heterostructures, a theoretical understanding regarding the optoelectronic properties of 2D/3D perovskite lateral heterostructures is still lacking. Herein, we construct a series of 2D/3D perovskite lateral heterostructures to study their optoelectronic properties and interfacial charge transfer using density functional theory (DFT) calculations. We find that the band alignments of 2D/3D heterostructures can be regulated by varying the quantum-well thickness of 2D perovskites. Moreover, decreasing the 2D component ratio in 2D/3D heterostructures can be favorable to form type-I band alignment, whereas a large component ratio of 2D perovskites tends to form type-II band alignment. We can improve the amount of charge transfer at the 2D/3D perovskite interfaces and the light absorption of 2D perovskites by increasing quantum-well thickness. These present findings can provide a clear designing principle for achieving 3D/2D perovskite lateral heterostructures with tunable optoelectronic properties. [ABSTRACT FROM AUTHOR]

Tin-based perovskite solar cells are expected to replace lead-based perovskite solar cells to achieve environmentally friendly devices. Currently, a significant challenge lies in low filling factor and short-circuit current density, leading to an overall lower efficiency of these cells. In this context, we conducted a comprehensive comparative study on the deposition of these three inorganic small-molecule materials (CsBr, CsCl, CsI) on tin-based perovskite layers. The results showed that depositing these three inorganic small-molecule materials (CsBr, CsCl, CsI) on tin-based perovskite layers can improve the topography of the thin film and display an increased grain size. Simultaneously, the presence of the passivation layer facilitates preferred crystal orientation and enhanced charge carrier transport capabilities. Furthermore, devices with passivation layers exhibit reduced series resistance and increased shunt resistance, leading to a higher filling factor, a higher short-circuit current density, and a reduced leakage current in the passivated devices. This results in an elevated overall conversion efficiency of the devices. Notably, among the three halide materials employed for passivation, CsI demonstrates the most effective passivation, with the champion device achieving an efficiency of 6.0%. This study contributes valuable insights into the passivation strategies for tin-based perovskite solar cells. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) Sn-based perovskites exhibit significant potential in diverse optoelectronic applications, such as on-chip lasers and photodetectors. Yet, the underlying mechanism behind the frequently observed dual-peak emission in 2D Sn-based perovskites remains a subject of intense debate, and there is a lack of research on the carrier dynamics in these materials. In this study, we investigate these issues in a representative 2D Sn-based perovskite, namely, PEA2SnI4, through temperature-, excitation intensity-, angle-, and time-dependent photoluminescence studies. The results indicate that the high- and low-energy peaks originate from in-face and out-of-face dipole transitions, respectively. In addition, we observe an anomalous increase in the non-radiative recombination rate as temperature decreases. After ruling out enhanced electron–phonon coupling and Auger recombination as potential causes of the anomalous carrier dynamics, we propose that the significantly increased exciton binding energy (Eb) plays a decisive role. The increased Eb arises from enhanced electronic localization, a consequence of weakened lattice distortion at low temperatures, as confirmed by first-principles calculations and temperature-dependent x-ray diffraction measurements. These findings offer valuable insights into the electronic processes in the unique 2D Sn-based perovskites. [ABSTRACT FROM AUTHOR]

Lead halide perovskites (LHPs) have gained prominence for their exceptional photophysical properties, holding promise for applications in high-end optoelectronic devices. However, the presence of lead is one of the major obstacles to the commercialization of LHPs in the field of photovoltaics. To address this, researchers have explored environment friendly lead-free perovskite solar cells by investigating non-toxic perovskite materials. This study explores the enhancement of photophysical properties through chemical engineering, specifically cation exchange, focusing on the crucial photophysical process of hot carrier cooling. Employing femtosecond transient absorption spectroscopy and optical pump terahertz probe spectroscopy, we have probed the carrier relaxation dynamics in A3Sb2I9 with cesium and rubidium cations. This study unravels that the carrier relaxation is found to be slower in Rb3Sb2I9; along with this, the transient mobility decay is found to be retarded. Overall, this study suggests that an antimony-based Rb3Sb2I9 perovskite could be a substantial lead-free perovskite in photovoltaics. These findings provide valuable insights into cation engineering strategies, aiming to improve the overall performance of lead-free-based photovoltaic devices. [ABSTRACT FROM AUTHOR]

Chiral perovskite materials are being extensively studied as one of the most promising candidates for circularly polarized luminescence (CPL)-related applications. Balancing chirality and photoluminescence (PL) properties is of great importance for enhancing the value of the dissymmetry factor (glum), and a higher glum value indicates better CPL. Chiral perovskite/quantum dot (QD) composites emerge as an effective strategy for overcoming the dilemma that achieving strong chirality and PL in chiral perovskite while at the same time achieving high glum in this composite is very crucial. Here, we choose diphenyl sulfoxide (DPSO) as an additive in the precursor solution of chiral perovskite to regulate the lattice distortion. How structural variation affects the chiral optoelectronic properties of the chiral perovskite has been further investigated. We find that chiral perovskite/CdSe–ZnS QD composites with strong CPL have been achieved, and the calculated maximum |glum| of the composites increased over one order of magnitude after solvent-additive modulation (1.55 × 10−3 for R-DMF/QDs, 1.58 × 10−2 for R-NMP-DPSO/QDs, −2.63 × 10−3 for S-DMF/QDs, and −2.65 × 10−2 for S-NMP-DPSO/QDs), even at room temperature. Our findings suggest that solvent-additive modulation can effectively regulate the lattice distortion of chiral perovskite, enhancing the value of glum for chiral perovskite/CdSe–ZnS QD composites. [ABSTRACT FROM AUTHOR]

We find that the unit cell volume (V), which affects many properties, decreases too rapidly with strain when calculated with standard density functional theories (DFTs) such as local density approximation (LDA). We find that this demerit is moderated with the use of the Hubbard potential U for local electron correlation (DFT + U). However, the introduction of U to standard DFTs, e.g., LDA and Perdew–Burke–Ernzerhof functional (PBE) optimized for solids (PBEsol), leads to the excessive underestimation of the spontaneous polarization (PS) and frequently extinguishes PS. Therefore, we attempt to improve the overall accuracy of DFTs for ferroelectrics by using U in several DFT methods including PBE that overestimates PS and lattice constants. We demonstrate that PBE with U (PBE + U) is in excellent agreement with the experimental properties of BaTiO3 and SrTiO3, with improvements in the estimates of lattice constants, PS, the phonon frequency, the antiferrodistortive angle of 105 K-phase SrTiO3, the bandgap, the strain dependence of V, and hole polarons. When the lattice parameters and PS moderately agree with the experimental data, PBE + U with a single U set can produce both electron and hole polarons. Hence, PBE + U can be a practical substitute of hybrid functionals for perovskite oxide ferroelectrics, except for the estimation of the bandgap. Furthermore, we propose an approach to construct a functional accurately depicting the incipient ferroelectric state of SrTiO3. Additionally, these results suggest that conventional DFT underestimates PS under compressive in-plane strain and predicts the unrealistic deformation of ferroelectrics and that in-plane-strained lattices can mitigate the problems associated with U. [ABSTRACT FROM AUTHOR]

Perovskite solar cells have demonstrated exceptional development over the past decade, but their stability remains a challenge toward the application of this technology. Several strategies have been used to address this, and the use of host–guest complexation has recently attracted more interest. However, this approach has primarily been exploited in conventional perovskite solar cells based on n-i-p architectures, while its use in inverted p-i-n devices remains unexplored. Herein, we employ representative crown ether, dibenzo-24-crown-8, for interfacial host–guest complexation in inverted perovskite solar cells based on methylammonium and methylammonium-free formamidinium-cesium halide perovskite compositions. Upon post-treatment of the perovskite films, we observed nanostructures on the surface that were associated with the reduced amount of trap states at the interface with the electron transport layer. As a result, we demonstrate improved efficiencies and operational stabilities following ISOS-D-2I and ISOS-L-2I protocols, demonstrating the viability of this approach to advance device stability. [ABSTRACT FROM AUTHOR]

Halide perovskite nanocrystals are at the forefront of materials research due to their remarkable optoelectronic properties and versatile applications. While their lattice structure and optical properties have been extensively investigated for the structure–property correlation, their lattice dynamics, the physical link between the lattice structure and optoelectronic properties, has been much less visited. We report the evolution of structural dynamics of a series of cesium lead halide perovskite nanocrystals whose size and morphology are systematically varied by synthesis temperature. Low-frequency Raman spectroscopy uncovers the nanocrystals' structural dynamics, including a relaxational spectral continuum from ligand librations and a phonon spectrum evolving with nanocrystal size. As the size of nanocrystals increases, their phonon spectrum becomes more intense, and their spectral weights redistribute with new first- and second-order modes being activated. The linewidth of the observed phonon modes generally broadens as the nanocrystal grows larger, an interesting deviation from the established phonon confinement model. We suggest that strong confinement and truncation of the lattice and ligands anchoring on the surface might lead to pinning of the lattice dynamics at nanoscale. These findings offer new insights into the bulk–nano-transition in halide perovskite soft semiconductors. [ABSTRACT FROM AUTHOR]

The composition-dependent spin exchange interaction in a perovskite-structured Pb(Fe0.5−xNix)Nb1/2O3 system has been studied to understand its multiferroicity at room-temperature. Special emphasis was paid to the magnetic behavior in terms of magnetic moment, interatomic distance, and atomic ordering because they play a key role in the modulation of magnetic multiferroic behavior. We observed that 10 mol. % Ni incorporation led to multiferroic behavior with considerable ferrimagnetic properties (saturation magnetization of 0.6 emu/g and a coercive field of 20 Oe) coupled with the inherent properties of displacive ferroelectricity (spontaneous polarization of 20 μC/cm2). A subsequent increase in the Ni substitution degree degraded the ferroelectricity due to a phase transition from a non-centrosymmetric rhombohedral to a centrosymmetric cubic system. We have shown that magnetic spins with a pronounced magnetic moment along the [001] direction are ferrimagnetically arranged when the interatomic distance between the magnetic transition metals at the octahedral site is less than 4 Å, resulting in significant magnetic properties The objective of this study is to provide a general methodology for modulating magnetic orders in ferroelectric perovskite oxides. [ABSTRACT FROM AUTHOR]

The composition-dependent spin exchange interaction in a perovskite-structured Pb(Fe0.5−xNix)Nb1/2O3 system has been studied to understand its multiferroicity at room-temperature. Special emphasis was paid to the magnetic behavior in terms of magnetic moment, interatomic distance, and atomic ordering because they play a key role in the modulation of magnetic multiferroic behavior. We observed that 10 mol. % Ni incorporation led to multiferroic behavior with considerable ferrimagnetic properties (saturation magnetization of 0.6 emu/g and a coercive field of 20 Oe) coupled with the inherent properties of displacive ferroelectricity (spontaneous polarization of 20 μC/cm2). A subsequent increase in the Ni substitution degree degraded the ferroelectricity due to a phase transition from a non-centrosymmetric rhombohedral to a centrosymmetric cubic system. We have shown that magnetic spins with a pronounced magnetic moment along the [001] direction are ferrimagnetically arranged when the interatomic distance between the magnetic transition metals at the octahedral site is less than 4 Å, resulting in significant magnetic properties The objective of this study is to provide a general methodology for modulating magnetic orders in ferroelectric perovskite oxides. [ABSTRACT FROM AUTHOR]

Metal ion-induced water pollution is attracting increasing public attention. Perovskite quantum dots and metal–organic frameworks (MOFs), owing to their outstanding properties, hold promise as ideal probes for detecting metal ions. In this study, a composite material, MAPbBr3@PCN-221(Fe), was prepared by encapsulating MAPbBr3 quantum dots with PCN-221(Fe), demonstrating high chemical stability and good reusability. The composite material shows a sensitive fluorescence turn-on signal in the presence of silver ions. The fluorescence intensity of the composite material exhibits a linear relationship with the concentration of Ag+ in the solution, with a low detection limit of 8.68 µM. Moreover, the fluorescence signal exhibits a strong selectivity for Ag+, enabling the detection of Ag+ concentration. This fluorescence turn-on signal originates from the Ag+-bridged energy transfer from the conductive band of MAPbBr3 to the excited state of the MOF, which is directly proportional to the concentration of silver ions. Simultaneously, this finding may open up a new possibility in artificial controlled energy transfer from perovskite to MOF for future development. [ABSTRACT FROM AUTHOR]

Determining the correlation between the size of a single quantum dot (QD) and its photoluminescence (PL) properties is a challenging task. In the study, we determine the size of each QD by measuring its absorption cross section, which allows for accurate investigation of size-dependent PL blinking mechanisms and volume scaling of the biexciton Auger recombination at the single-particle level. A significant correlation between the blinking mechanism and QD size is observed under low excitation conditions. When the QD size is smaller than their Bohr diameter, single CsPbI3 perovskite QDs tend to exhibit BC-blinking, whereas they tend to exhibit Auger-blinking when the QD size exceeds their Bohr diameter. In addition, by extracting bright-state photons from the PL intensity trajectories, the effects of QD charging and surface defects on the biexcitons are effectively reduced. This allows for a more accurate measurement of the volume scaling of biexciton Auger recombination in weakly confined CsPbI3 perovskite QDs at the single-dot level, revealing a superlinear volume scaling (τXX,Auger ∝ σ1.96). [ABSTRACT FROM AUTHOR]

Over the past decade, the certified power conversion efficiency of perovskite solar cells (PSCs) has increased to 26.1%. However, phase instability originating from lattice strains, has limited their commercialization. Strains will inevitably be generated during the PSC fabrication and service process due to the "soft lattice" nature of halide perovskites. In particular, flexible PSCs are subjected to not only mechanical tensile and compressive loads, but also suffer from thermal stresses. In this study, strain-induced changes in the phase stability and the corresponding optoelectronic properties of CsPbI3−xBrx (CsPbI3, CsPbBr3, and CsPbI2Br) systems under tensile and compressive stresses were investigated using first-principles calculations. The results showed that compressive stresses reduce the bandgap value and increase the light absorption coefficient; thus, the optoelectronic performance is improved, whereas the light absorption coefficient decreases regardless of how the bandgap changes under tensile stresses. Moreover, under the same stress, the tensile strain value was twice that of the compressive strain, and the critical value of the transition from the cubic to tetragonal phase was lower, indicating that phase stability was worse under tensile stresses. Therefore, during the fabrication of PSCs, the tensile stress state should be adjusted to the compressive stress state, which is favorable for enhancing PSCs photovoltaic performance and phase stability. The results not only provide direct evidence of tensile and compressive strains influencing the phase stability and optoelectronic property changes in halide perovskites, but also highlight lattice-strain tailoring for the composition design, process optimization, and interface engineering of efficient and stable PSCs. [ABSTRACT FROM AUTHOR]

An exciton–polariton condensate is a hybrid light–matter state in the quantum fluid phase. The photonic component endows it with characters of spin, as represented by circular polarization. Spin-polarization can form stochastically for quasi-equilibrium exciton–polariton condensates at parallel momentum vector k|| ∼ 0 from bifurcation or deterministically for propagating condensates at k|| > 0 from the optical spin-Hall effect (OSHE). Here, we report deterministic spin-polarization in exciton–polariton condensates at k|| ∼ 0 in microcavities containing methylammonium lead bromide perovskite (CH3NH3PbBr3) single crystals under non-resonant and linearly polarized excitation. We observe two energetically split condensates with opposite circular polarizations and attribute this observation to the presence of strong birefringence, which introduces a large OSHE at k|| ∼ 0 and pins the condensates in a particular spin state. Such spin-polarized exciton–polariton condensates may serve not only as circularly polarized laser sources but also as effective alternatives to ultracold atom Bose–Einstein condensates in quantum simulators of many-body spin–orbit coupling processes. [ABSTRACT FROM AUTHOR]

Metal halide perovskites have brought about a disruptive shift in the field of third-generation photovoltaics. Their potential as remarkably efficient solar cell absorbers was first demonstrated in the beginning of the 2010s. However, right from their inception, persistent challenges have impeded the smooth adoption of this technology in the industry. These challenges encompass issues such as the lack of reproducibility in fabrication, limited mid- and long-term stability, and concerns over toxicity. Despite achieving record efficiencies that have outperformed even well-established technologies, such as polycrystalline silicon, these hurdles have hindered the seamless transition of this technology into industrial applications. In this Perspective, we discuss which of these challenges are rooted in the unique dual nature of metal halide perovskites, which simultaneously function as electronic and ionic semiconductors. This duality results in the intermingling of processes occurring at vastly different timescales, still complicating both their comprehensive investigation and the development of robust and dependable devices. Our discussion here undertakes a critical analysis of the field, addressing the current status of knowledge for devices based on halide perovskites in view of electronic and ionic conduction, the underlying models, and the challenges encountered when these devices are optoelectronically characterized. We place a distinct emphasis on the positive contributions that this area of research has not only made to the advancement of photovoltaics but also to the broader progress of solid-state physics and photoelectrochemistry. [ABSTRACT FROM AUTHOR]

The prospect of creating ferroelectric or high permittivity nanomaterials provides motivation for investigating complex transition metal oxides of the form Ba(Ti, MV)O3, where M = Nb or Ta. Solid state processing typically produces mixtures of crystalline phases, rarely beyond minimally doped Nb/Ta. Using a modified sol-gel method, we prepared single phase nanocrystals of Ba(Ti, M)O3. Compositional and elemental analysis puts the empirical formulas close to BaTi0.5Nb0.5O3−δ and BaTi0.5Ta0.5O3−δ. For both materials, a reversible temperature dependent phase transition (non-centrosymmetric to symmetric) is observed in the Raman spectrum in the region 533–583 K (260–310 °C); for Ba(Ti, Nb)O3, the onset is at 543 K (270 °C); and for Ba(Ti, Ta)O3, the onset is at 533 K (260 °C), which are comparable with 390–393 K (117–120 °C) for bulk BaTiO3. The crystal structure was resolved by examination of the powder x-ray diffraction and atomic pair distribution function (PDF) analysis of synchrotron total scattering data. It was postulated whether the structure adopted at the nanoscale was single or double perovskite. Double perovskites (A2B′B″O6) are characterized by the type and extent of cation ordering, which gives rise to higher symmetry crystal structures. PDF analysis was used to examine all likely candidate structures and to look for evidence of higher symmetry. The feasible phase space that evolves includes the ordered double perovskite structure Ba2(Ti, MV)O6 (M = Nb, Ta) Fm-3m, a disordered cubic structure, as a suitable high temperature analog, Ba(Ti, MV)O3Pm-3m, and an orthorhombic Ba(Ti, MV)O3Amm2, a room temperature structure that presents an unusually high level of lattice displacement, possibly due to octahedral tilting, and indication of a highly polarized crystal. [ABSTRACT FROM AUTHOR]

Hot carrier solar cells could offer a solution to achieve high efficiency solar cells. Due to the hot-phonon bottleneck in perovskites, the hot carrier lifetime could reach hundreds of ps. Such that exploring perovskites could be a good way to promote hot carrier technology. With the incorporation of large organic cations, the hot carrier lifetime can be improved. By using ultrafast transient spectroscopy, the hot carrier relaxation and extraction kinetics are measured. From the transient kinetics, 2-phenyl-acetamidine cation based perovskites exhibit the highest initial carrier temperature, longest carrier relaxation, and slowest hot carrier relaxation. Such superior behavior could be attributed to reduced electron–phonon coupling induced by lattice strain, which is a result of the large organic cation and also a possible surface electronic state change. Our discovery exhibits the potential to use large organic cations for the use of hot carrier perovskite solar cells. [ABSTRACT FROM AUTHOR]

Presented here is the optimization of a planar two-terminal perovskite/silicon tandem solar cell with a texture structure. The developed simulation model is fitted to published experimental results, and the importance of current matching in the two-terminal structure is discussed. With the texture structure optimized and considering current matching, the optimal texture structure improves J s c from 17.9 to 20.87 mA/cm 2 compared to the planar structure, as well as improving the power conversion efficiency from 25.8% to 35.9%. Furthermore, if the quality of the perovskite thin film and tunneling junction efficiency with a smaller voltage penalty can be improved, then the efficiency can be further improved to 38.13%. This indicates that this tandem solar cell still has much room for improvement. [ABSTRACT FROM AUTHOR]

We report the nonlinear dielectric properties of three triple-perovskite ruthenates: Ba 3 CoRu 2 O 9 , Ba 3 BiRu 2 O 9 , and Sr 3 CaRu 2 O 9. These compounds exhibit notable correlations among their spin, charge, lattice, and polar degrees of freedom. Ba 3 CoRu 2 O 9 displays a pronounced frequency-dependent relaxation in χ 2 , 3 just above the magnetoelastic transition, occurring around 100 K, followed by an abrupt loss of polarization within the ordered phase. In Ba 3 BiRu 2 O 9 , we encounter the possibility of multiple coexisting relaxation behaviors, indicating a complex phase strongly influenced by the spin-gap opening at 175 K. Lastly, Sr 3 CaRu 2 O 9 displays anomalies with strong dispersion effects close to its magnetic transitions, indicating a robust coupling between magnetic and dipolar orders in the system. These measurements highlight the significance of higher-order (hyper-)susceptibilities in providing profound insight into the dynamics of a system, offering information otherwise inaccessible through the linear polarization response alone. [ABSTRACT FROM AUTHOR]

We report an enhanced magnetoelectric (ME) effect in spin–phonon coupled single-phase La1−xSmxYFe2O6 (0 ≤ x ≤ 1). The structural, electric, magnetic, and ME properties have been investigated to establish their interplay leading to magnetoelectricity. X-ray diffraction study suggests the facilitation of the P21nm phase (double perovskite lattice arrangements) formation and improved structural order due to the substitution of Sm in the lattice. Antiferromagnetic (AFM) transition ∼700 K along with a spin-reorientation transition around room temperature (RT) and below is observed in the thermomagnetic curve. The indication of short range ordering in the magnetization data in the form of a non-Griffiths-like phase (nGP) is observed. The short range ordering could be minimized along with consequent improvement in AFM ordering, due to Sm substitution. An enhanced (∼31% with respect to x = 0) RT first-order ME coupling coefficient ∼0.59 mV cm−1 Oe−1 in x = 0.75 composition is observed. The findings reported here open the door to exercise spin-reorientation transition in the spin–phonon coupled double perovskites for spintronic device applications. [ABSTRACT FROM AUTHOR]

We report an enhanced magnetoelectric (ME) effect in spin–phonon coupled single-phase La1−xSmxYFe2O6 (0 ≤ x ≤ 1). The structural, electric, magnetic, and ME properties have been investigated to establish their interplay leading to magnetoelectricity. X-ray diffraction study suggests the facilitation of the P21nm phase (double perovskite lattice arrangements) formation and improved structural order due to the substitution of Sm in the lattice. Antiferromagnetic (AFM) transition ∼700 K along with a spin-reorientation transition around room temperature (RT) and below is observed in the thermomagnetic curve. The indication of short range ordering in the magnetization data in the form of a non-Griffiths-like phase (nGP) is observed. The short range ordering could be minimized along with consequent improvement in AFM ordering, due to Sm substitution. An enhanced (∼31% with respect to x = 0) RT first-order ME coupling coefficient ∼0.59 mV cm−1 Oe−1 in x = 0.75 composition is observed. The findings reported here open the door to exercise spin-reorientation transition in the spin–phonon coupled double perovskites for spintronic device applications. [ABSTRACT FROM AUTHOR]

All-inorganic CsPbI2Br inverted perovskite solar cells (PSCs) have drawn increasing attention because of their outstanding thermal stability and compatible process with tandem cells. However, relatively low open circuit voltage (Voc) has lagged their progress far behind theoretical limits. Herein, we introduce phenylmethylammonium iodide and 4-trifluoromethyl phenylmethylammonium iodide (CFPMAI) on the surface of a CsPbI2Br perovskite film and investigate their passivation effects. It is found that CFPMAI with a –CF3 substituent significantly decreases the trap density of the perovskite film by forming interactions with the under-coordinated Pb2+ ions and effectively suppresses the non-radiative recombination in the resulting PSC. In addition, CFPMAI surface passivation facilitates the optimization of energy-level alignment at the CsPbI2Br perovskite/[6,6]-phenyl C61 butyric acid methyl ester interface, resulting in improved charge extraction from the perovskite to the charge transport layer. Consequently, the optimized inverted CsPbI2Br device exhibits a markedly improved champion efficiency of 14.43% with a Voc of 1.12 V, a Jsc of 16.31 mA/cm2, and a fill factor of 79.02%, compared to the 10.92% (Voc of 0.95 V) efficiency of the control device. This study confirms the importance of substituent groups on surface passivation molecules for effective passivation of defects and optimization of energy levels, particularly for Voc improvement. [ABSTRACT FROM AUTHOR]

We investigated the impact of carrier trapping on the carrier lifetime of metal halide perovskite materials, which are key to solar cell production. We examined NH3CH3PbI3 (MAPbI3), NH3CH3PbBr3 (MAPbBr3), and CsPbBr3 using continuous-wave (CW) laser illumination during microwave photoconductivity decay (μ-PCD) measurements. Traditional pulsed light excitation falls short of mirroring solar cell operating conditions, owing to carrier trapping. Implementing CW laser illumination provides a more accurate estimation of the carrier lifetimes under operational conditions. With an increased photon flux from the CW laser, the μ-PCD decay curves changed, indicating reduced recombination via traps. The experiments revealed extended carrier lifetimes under continuous light for the MAPbI3 polycrystal. This suggests that CW lasers can mitigate trapping effects on carrier lifetime measurements. For the other samples, carrier trapping had a negligible effect on the measured carrier lifetimes. We believe that these findings will aid in the design of perovskite-based devices. [ABSTRACT FROM AUTHOR]

Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a high-throughput density functional theory (DFT) dataset of halide perovskite alloys can be used to train accurate surrogate models for property prediction and subsequently perform inverse design using genetic algorithm (GA). Our dataset consists of decomposition energies, bandgaps, and photovoltaic efficiencies of nearly 800 pure and mixed composition ABX3 compounds from both the GGA-PBE and HSE06 functionals, and are combined with ∼100 experimental data points collected from the literature. Multi-fidelity random forest regression models are trained on the DFT + experimental dataset for each property using descriptors that one-hot encode composition, phase, and fidelity, and additionally include well-known elemental or molecular properties of species at the A, B, and X sites. Rigorously optimized models are deployed for experiment-level prediction over >150 000 hypothetical compounds, leading to thousands of promising materials with low decomposition energy, band gap between 1 and 2 eV, and efficiency of >15%. Surrogate models are further combined with GA using an objective function to maintain chemical feasibility, minimize decomposition energy, maximize PV efficiency, and keep bandgap between 1 and 2 eV; thus, hundreds more optimal compositions and phases are discovered. We present an analysis of the screened and inverse-designed materials, visualize ternary phase diagrams generated for many systems of interest using machine learning predictions, and suggest strategies for further improvement and expansion in the future. [ABSTRACT FROM AUTHOR]

We present a device simulation of lead-halide perovskite-based thin film transistors (TFTs) containing mobile charged species to provide physical reasoning for the various experimental reports. We study the output characteristics for a range of scan duration (1/speed), average mobile ion densities, and N- and P-channel TFTs. We then directly compare our results to published data by Zeidell et al. [Adv. Electron. Mater. 4(12), 1800316 (2018)] and show that if the transistor's measurement procedure is such that the ions' effects are apparent, and then, our model can resolve the sign of the mobile ions in their MAPbI3−xClx TFTs (cations) and provide a good estimate of their density (∼1017 cm−3 at 200 k). Interestingly, we find that effects previously associated with channel screening are due to the ion-blocking of the charge extraction and that the incomplete saturation often reported is due to ion-induced channel shortening. Utilizing the same perovskite materials as in solar cells would allow researchers to improve their understanding of the mechanisms governing solar photovoltaics and improve their performance. [ABSTRACT FROM AUTHOR]

Metal-halide perovskites are a structurally, chemically, and electronically diverse class of semiconductors with applications ranging from photovoltaics to radiation detectors and sensors. Understanding neutral electron–hole excitations (excitons) is key for predicting and improving the efficiency of energy-conversion processes in these materials. First-principles calculations have played an important role in this context, allowing for a detailed insight into the formation of excitons in many different types of perovskites. Such calculations have demonstrated that excitons in some perovskites significantly deviate from canonical models due to the chemical and structural heterogeneity of these materials. In this Perspective, I provide an overview of calculations of excitons in metal-halide perovskites using Green's function-based many-body perturbation theory in the GW + Bethe–Salpeter equation approach, the prevalent method for calculating excitons in extended solids. This approach readily considers anisotropic electronic structures and dielectric screening present in many perovskites and important effects, such as spin–orbit coupling. I will show that despite this progress, the complex and diverse electronic structure of these materials and its intricate coupling to pronounced and anharmonic structural dynamics pose challenges that are currently not fully addressed within the GW + Bethe–Salpeter equation approach. I hope that this Perspective serves as an inspiration for further exploring the rich landscape of excitons in metal-halide perovskites and other complex semiconductors and for method development addressing unresolved challenges in the field. [ABSTRACT FROM AUTHOR]

Single phase, polycrystalline perovskite oxide SrVO3, with its intrinsic low effective work function and facile synthesis process, is a promising thermionic electron emitter cathode candidate, in which previous works have shown evidence of an effective work function as low as 2.3 eV. In this work, we study the vacuum activation process of SrVO3 and find that it has promising emission stability over 15 days of continuous high temperature operation. We find that SrVO3 shows surface Sr and O segregation during its operation, which we hypothesize is needed to create a positive surface dipole, leading to a low effective work function. Emission repeatability from cyclic heating and cooling suggests the promising stability of the low effective work function surface, and additional observations of drift-free emission during 1 h of continuous emission testing at high temperature further demonstrate its excellent performance stability. This assessment of the emission stability over time and the interplay of evolving surface chemistry with emission behavior are necessary for understanding how best to prepare, process, and operate SrVO3 cathodes. [ABSTRACT FROM AUTHOR]

As one of the promising room temperature nuclear radiation detection materials, the all-inorganic perovskite CsPbBr3 single crystal has been receiving much attention in recent years. Even though the performance of the CsPbBr3 detector is improving continuously, the disadvantages of detection instability have not been solved fundamentally, and this instability is mainly caused by ionic migration in the CsPbBr3 single crystal itself. In this paper, a reasonable ionic migration model is proposed based on an in-depth study of the current hysteresis phenomenon and ionic migration mechanism in the Ti/CsPbBr3/Ti detector. The model shows that the ions migrate to the anode or cathode under an external electric field, and the accumulated ions subsequently form an inverted internal electric field inside the crystal and carrier transport barriers at the metal–semiconductor interface simultaneously. The photoelectric characteristic and ionic migration activation energy (E a i o n) fitting results also prove the rationality of the ionic migration model. Furthermore, the ionic migration model can also be used to explain the left-shift of the energy response peak and the decrease in the normalized charge collection efficiency in the Ti/CsPbBr3/Ti detector. This paper systematically investigates the intrinsic origin of migrated ions and the influence of ionic migration on detection stability, which will provide a potential solution to improve detection stability by suppressing ionic migration in the near future. [ABSTRACT FROM AUTHOR]

Chiral hybrid lead halide perovskites show interesting chiral optoelectronic properties. The extent of chirality is often estimated by their circular dichroism (CD) response. Here, we show that the CD data depend strongly on film morphology. Four of the six chiral hybrid lead halide films prepared, 2D (R- and S-MBA)2PbI4 and 1D (R- and S-MBA)PbI3 (MBA: methylbenzylammonium), form homogenous non-textured films and show an isotropic CD signal. In contrast, the other two samples, 1D (R- and S-MBA)PbBr3, form textured films, showing uncorrelated CD signals from different parts of the film. Therefore, the role of film morphology needs to be verified before designing and comparing the chiroptic and chiral optoelectronic properties of hybrid perovskites. [ABSTRACT FROM AUTHOR]

In recent years, organic–inorganic hybrid perovskite (PVK) devices have attracted widespread attention with their high absorption coefficient and low-cost fabrication process. Formamidinium lead iodide (FAPbI3) perovskite solar cells (PSCs) have been reported to obtain high power conversion efficiencies (PCEs) due to the narrow bandgap. Zinc oxide (ZnO) has better electrical conductivity and high transmittance than tin (IV) dioxide (SnO2). However, the deprotonation behavior of ZnO limits its use in formamidinium (FA) or methylammonium (MA) devices, so it is mostly used in all-inorganic PSCs. In this work, to avoid the deprotonation behavior of ZnO, we prepared FAPbI3 PSCs using ZnO/SnO2 as bilayer electron transporting layers (ETLs), which improved the conductivity of the ETLs and promoted electron extraction and transfer. In addition, the decrease in the oxygen vacancy (Ov) on the bilayer ETLs contributed to the suppression of the non-radiative recombination of the device, thus enabling the achievement of a higher fill factor. As a result, the modified ETLs increased the PCE of FAPbI3 PSCs from 20.24% to 21.42% and improved the stability of the devices. The PCE of unpackaged devices increased steadily to 21.91% when stored in an N2 atmosphere for 183 days. [ABSTRACT FROM AUTHOR]

Halide perovskites are essential materials for hard radiation detectors at ambient temperature. To improve detector performance, charge transport must be investigated and optimized. Using photoluminescence (PL) and thermally stimulated current (TSC) spectroscopies, we investigate photogenerated charge carriers in Bridgman-grown CsPbBr3 single crystals to understand the nature of charge transport. PL spectroscopy of these halide perovskites revealed the presence of strong emission bands at the band edge, which were attributed to free or bound excitons. It is shown that a wide broadening of the excitonic linewidth in these halide perovskites arises from strong exciton–phonon coupling, which is substantially dominated by longitudinal optical phonons via Fröhlich interaction. An additional contribution due to the presence of ionized impurities was also observed. Crystals with a detectable sensitivity to high-energy gamma radiation are characterized by a higher intensity and a narrower linewidth of the principal PL peak at 2.326 eV. Defect states beyond 2.214 eV have a negative impact on detector sensitivity to high-energy gamma radiation. TSC spectroscopy reveals an array of trap levels spanning 0.15–0.70 eV, attributed to intrinsic point defects and multiple extrinsic defects involving dopants or impurities. Defects identified included Cs and Br vacancies, as well as Pb interstitials with concentrations in the 1011–1016 cm−3 range. Understanding how the synthesis process impacts the types and concentrations of the defects present is currently under investigation. Elimination or suppression of the defect/trap states should result in halide perovskite materials with longer carrier diffusion lengths and improved detector characteristics. [ABSTRACT FROM AUTHOR]

Antiferroelectric and ferroelectric materials are prominent non-linear dielectric materials with significant applications across various fields. To fully understand their electrical properties, it is crucial to accurately discriminate the two phases, especially in compositions with the coexistence of antiferroelectric and ferroelectric phases. In this study, we propose an easy method for differentiating domain structures from phase coexistence based on split outskirt reflections. The proposed method addresses existing limitations in the spatial phase distribution and lays the groundwork for understanding their structure–property relationships. [ABSTRACT FROM AUTHOR]

The cooperative emission of interacting nanocrystals is an exciting topic fueled by recent reports of superfluorescence and superradiance in assemblies of perovskite nanocubes. Several studies estimated that coherent coupling is localized to a small fraction of nanocrystals (10−7–10−3) within the assembly, raising questions about the origins of localization and ways to overcome it. In this work, we examine single-excitation superradiance by calculating radiative decays and the distribution of superradiant wave function in two-dimensional CsPbBr3 nanocube superlattices. The calculations reveal that the energy disorder caused by size distribution and large interparticle separations reduces radiative coupling and leads to the excitation localization, with the energy disorder being the dominant factor. The single-excitation model clearly predicts that, in the pursuit of cooperative effects, having identical nanocubes in the superlattice is more important than achieving a perfect spatial order. The monolayers of large CsPbBr3 nanocubes (LNC = 10–20 nm) are proposed as model systems for experimental tests of superradiance under conditions of non-negligible size dispersion, while small nanocubes (LNC = 5–10 nm) are preferred for realizing the Dicke state under ideal conditions. [ABSTRACT FROM AUTHOR]

Metal halide perovskite nanocrystals have been under intense investigation for their promise in optoelectronic devices due to their remarkable physics, such as liquid/solid duality. This liquid/solid duality may give rise to their defect tolerance and other such useful properties. This duality means that the electronic states are fluctuating in time, on a distribution of timescales from femtoseconds to picoseconds. Hence, these lattice induced energy fluctuations that are connected to polaron formation are also connected to exciton formation and dynamics. We observe these correlations and dynamics in metal halide perovskite nanocrystals of CsPbI3 and CsPbBr3 using two-dimensional electronic (2DE) spectroscopy, with its unique ability to resolve dynamics in heterogeneously broadened systems. The 2DE spectra immediately reveal a previously unobserved excitonic splitting in these 15 nm NCs that may have a coarse excitonic structure. 2D lineshape dynamics reveal a glassy response on the 300 fs timescale due to polaron formation. The lighter Br system shows larger amplitude and faster timescale fluctuations that give rise to dynamic line broadening. The 2DE signals enable 1D transient absorption analysis of exciton cooling dynamics. Exciton cooling within this doublet is shown to take place on a slower timescale than within the excitonic continuum. The energy dissipation rates are the same for the I and Br systems for incoherent exciton cooling but are very different for the coherent dynamics that give rise to line broadening. Exciton cooling is shown to take place on the same timescale as polaron formation, revealing both as coupled many-body excitation. [ABSTRACT FROM AUTHOR]

The lead halide perovskites have emerged as promising materials with intriguing photo-physical properties and have immense potential for photovoltaic applications. A comprehensive study on the kinetics of charge carrier (electron/hole) generation and transfer across the interface is key to realizing their future scope for efficient device engineering. Herein, we investigate the interfacial charge transfer (CT) dynamics in cesium lead halide (CsPbBr3) perovskite quantum dots (PQDs) with energetically favorable electron acceptors, anthraquinone (AQ) and p-benzoquinone (BQ), and hole acceptors such as pyrene and 4-(dimethylamino)pyridine (DMAP). With various steady-state and time-resolved spectroscopic and microscopic measurements, a faster electron transfer rate is estimated for CsPbBr3 PQDs with BQ compared to that of AQ, while a superior hole transfer for DMAP is divulged compared to pyrene. In concurrence with the spectroscopic measurements, conducting atomic force microscopic studies across the electrode-PQD-electrode junction reveals an increment in the conductance of the PQD in the presence of both the electron and hole acceptors. The variation of the density of states calculation in the presence of the hole acceptors offers strong support and validation for faster CT efficiency. The above findings suggest that a careful selection of simple yet efficient molecular arrangements can facilitate rapid carrier transfer, which can be designed as auxiliary layers for smooth CT and help in the engineering of cost-effective photovoltaic devices. [ABSTRACT FROM AUTHOR]

Polar surfaces undergo polarity compensation, which can lead to significantly different surface chemistry from their nonpolar counterparts. This process in turn can substantially alter the binding of adsorbates on the surface. Here, we find that hydrogen binds much more strongly to the polar (110) surface than the nonpolar (100) surface for a wide range of ABO3 perovskites, forming a hydroxyl layer on the O24− termination and a hydride layer on the ABO4+ termination of the (110) surface. The stronger adsorption on the polar surfaces can be explained by polarity compensation: hydrogen atoms can act as electron donors or acceptors to compensate for the polarity of perovskite surfaces. The relative stability of the surface terminations is further compared under different gas environments and several perovskites have been found to form stable surface hydride layers under oxygen-poor conditions. These results demonstrate the feasibility of creating stable surface hydrides on perovskites by polarity compensation which might lead to new hydrogenation catalysts based on ABO3 perovskites. [ABSTRACT FROM AUTHOR]

This study aims to contribute to the development of theoretical and experimental tools for characterizing the transport properties of perovskite semiconductors. In the context of existing transport characterization methods for perovskites, there is a need for techniques that can accurately assess the critical transport parameters, such as diffusion lengths, given the specific challenges posed, such as their inherent instabilities. The novel methodology employed involves the development of a theoretical model to describe the running fringes-induced photo-electromotive force (RF photo-EMF) effect in bipolar photoconductors with a rather general type of photoconductivity relaxation behaviors for both carriers. This model is founded on the theory of photoinduced space charge grating formation in semiconductors. Subsequently, RF photo-EMF experiments were conducted on methylammonium lead iodide (CH 3 NH 3 PbI 3 or MAPI) polycrystalline films of varying grain sizes. By utilizing the RF photo-EMF technique, we successfully elucidated crucial transport and recombination characteristics, notably the ambipolar diffusion length and relaxation times of the charge carriers. Significantly, the developed theoretical model exhibited a remarkable agreement with the experimental results, highlighting its ability in explaining and predicting the behavior of charge carriers in perovskite semiconductors. The results of this study make a substantial contribution to the field of perovskite semiconductors by offering a novel theoretical and experimental approach to characterization of perovskites' transport properties. [ABSTRACT FROM AUTHOR]

Halide perovskite, Bridgman grown single crystals have shown excellent performance for high energy radiation detectors. CsPbBr3 perovskite detectors with 1.4% energy resolution have been demonstrated. These detectors demonstrate a wide range of operations from −2 to 70 °C. Semiconductor hard radiation detectors have been used for applications in defense, medicine, and bioelectronics. In most of these applications, there is a need for the detectors to operate at room temperature and above. Previous hard radiation detector devices have used the material cadmium zinc telluride for room temperature operation [Luke et al., IEEE Trans. Nucl. Sci. 48, 282 (2001)]. There are now other semiconductors that show considerable promise. These include the halide perovskite compound semiconductors with a formula CsPbX3, where X = Cl, Br, I [Liu et al., Proc. SPIE 8852, 88520A (2013); Peters et al., J. Lumin. 243, 118661 (2022)]. These materials are also being developed for other device applications, including light-emitting diodes, lasers, solar cells, and photodetectors. It is claimed that these semiconductors are defect-tolerant, although the reason for this behavior is not well understood. Thermally stimulated current spectroscopy was used to detect electron traps in these materials to improve their performance. The halide compound cesium lead bromide has a bandgap of 2.25 eV, which makes it suitable for room temperature operation and above. They also have high permittivity. These halide perovskite semiconductors have shown room temperature detector device performance. Recently, we demonstrated hard radiation detectors using CsPbBr3 as the device platform. The detectors had 1.4% energy resolution for high-energy γ rays [He et al., Nat. Photonics 15, 36 (2021)]. The detectors demonstrate a wide temperature region from −2 to 70 °C for stable operations. [ABSTRACT FROM AUTHOR]

Chiral materials exhibit many interesting physical properties including circular dichroism, circularly polarized photoluminescence, and spin selectivity. Since its discovery, chirality-induced spin selectivity (CISS) has been demonstrated in many chiral material systems, which indicates promising applications in spintronic devices. Thus, searching for compounds that possess both sizable chirality and excellent spin transport properties is in order. Hybrid organic–inorganic perovskites have attracted intensive research interest due to their long carrier lifetime, high carrier mobility, chemically tunable electronic properties, and long spin lifetime, which make this emerging class of semiconductors promising candidate for spintronics. Moreover, hybrid perovskites integrate inorganic octahedral framework and organic ligands, which may introduce chirality into the materials, especially in quasi-two-dimensional structures. Recently, CISS has been observed in 2D chiral hybrid perovskites, showing the spin filtering effect. Studies of CISS in chiral hybrid perovskites not only help deepen our understanding of CISS mechanism but also shed new light on designing novel spintronic devices. In this review, we summarize the state-of-the-art studies of CISS effect in 2D chiral hybrid organic–inorganic perovskites system. We also discuss the remaining challenges and research opportunities of employing CISS in next-generation spintronic devices. [ABSTRACT FROM AUTHOR]

Perovskite oxides are promising candidates for diverse applications due to their versatile physical and chemical properties. However, their structural and compositional flexibility significantly delay the traditional methods of screening formable and thermodynamically stable perovskite oxides. Single-label machine learning methods have been extensively used to solve this challenge, but these often result in the misselection of unstable perovskite oxides by formability prediction models and non-formable perovskite oxides by stability prediction models. Here, multi-label classification (MLC) methods are employed to simultaneously screen for both formable and stable perovskite oxides. We investigate the label dependency of formability and stability labels, finding significant unconditional dependency but little conditional dependency. Using a recursive feature addition method, 10 features are selected from an initial set of 159. SHapley Additive exPlanations (SHAP) analysis reveals that the atomic weight of B-site elements and the ionic radii ratio of the A-site to the B-site cations are the most important features. Among the eight MLC methods evaluated, the classifier chains (CC) model outperforms its counterparts. An optimized CC model achieves outstanding performance with a subset accuracy of 0.932 and a Hamming loss of 0.0342. This model is further generalized on 2226 virtual perovskite combinations, identifying 42 formable and stable perovskite oxides for future investigation. This work presents an effective approach for screening potential perovskite oxides, which can be further extended to other fields that involve predicting multiple properties concurrently. [ABSTRACT FROM AUTHOR]

Perovskite solar cells (PSCs) have earned considerable attention as a promising photovoltaic technology for future power generation. Spiro derivatives are often used as a hole-transporting layer (HTL) in highly efficient PSC devices. However, spiro derivatives have low hole mobility and conductivity in their native form and require complicated preparation. Therefore, using other low-cost chemical compounds that are easy to synthesize becomes essential to improve conductivity and, thus, efficiency. The compound MS-T, also known as 4,4′-(thiophene-2,5-diyl)bis(N,N-bis(4-methoxyphenyl) aniline), was intentionally theoretically designed to have a symmetrical structure. It consists of the core of a heterocyclic compound (thiadiazole), with two triphenylamine molecules attached at positions 2 and 5 to improve the electron density of the compound. The modeled PSC was numerically optimized with many significant parameters, including layer thickness, temperature, doping density, defect density, and other characteristics. This optimization was carried out using the SCAPS-1D program. Furthermore, flaws in the interfaces between the electron-transporting layer (ETL)/perovskite and HTL/perovskite were considered, and their impact on performance was also examined. The optimized PSC has an attainable efficiency of up to 30.66%. [ABSTRACT FROM AUTHOR]

The chemical bath deposition method (CBD) was used to create thin films of calcium zirconate on a glass substrate. After that, the samples were annealed for an hour at three different temperatures: 100∘C, 200∘C, and 300∘C. The structural parameters of the samples like lattice strain, dislocation density and crystallite size were calculated from XRD analysis. The lattice strain was found to be very low. The crystallite size confirms the nano-size of the synthesized sample. From UV analysis, the optical energy direct bandgap was calculated in the range of 3.98–4.16eV. A higher annealing temperature of 300∘C causes the thin film’s bandgap to diminish, confirming the calcium zirconate thin film’s broad bandgap characteristics. From SEM analysis, morphology, and adhesive nature was analyzed, and from AFM analysis, the grain size of the sample was found to be in 300nm. [ABSTRACT FROM AUTHOR]

Perovskite materials have demonstrated significant potential in X‐ray detection due to their high atomic number and robust X‐ray absorption capacity, especially organic–inorganic hybrid perovskites. Among these, CH(NH2)2PbI3 (FAPbI3) stands out for its narrow bandgap and robust absorption properties. However, FAPbI3 undergoes a rapid phase transition from a black octahedral perovskite phase to a yellow non‐perovskite phase under environmental conditions. This work addresses this issue by proposing the doping of Bi elements with mixed valence at the Pb site, verified through density functional theory simulations. The results indicate that Bi doping increases the formation of FA ionic vacancies, enhancing degradation energy and stabilizing the perovskite phase. FAPb0.99Bi0.01I3 exhibits higher ion‐migration activation energy (0.75 eV), carrier mobility (6.88 × 10−3 cm2 V−1), and carrier lifetime compared to FAPbI3. Additionally, Bi doping reduces FAPbI3 perovskite crystal defects, inhibits ion migration, and increases resistivity. These improvements confirm the feasibility of B‐site non‐homovalent doping in perovskite X‐Ray detector applications. [ABSTRACT FROM AUTHOR]

Quasi−2D perovskite films with multiple quantum well structures can provide a large Stokes shift and efficient photoluminescence (PL), which have great potential in the application of luminescent solar concentrators (LSCs). However, its low photoelectric conversion efficiency and poor stability remain obstacles to commercial application. Here, a multifunctional molecule additive octyltriphenylphosphonium bromide is introduced to prepare high‐quality perovskite LSCs. The multifunctional molecule can simultaneously passivate perovskite cations and anions, reducing the defect sites and improving the photoluminescence quantum yield (PLQY) of the perovskite nanocrystals. Triphenylphosphine groups with high steric hindrance effect can hinder ion migration; the hydrophobic properties of the long alkyl chain prevent water erosion, which together improves the stability of the perovskite films. The multifunctional molecule passivated perovskite film has a high PLQY of 100% and retains 96% of the initial PL intensity after 30 days of indoor storage. The perovskite LSC device achieves a maximum optical efficiency of 6.5% at a geometric factor of 3.1. The findings open a new way to boost the performance of perovskite‐based LSCs. [ABSTRACT FROM AUTHOR]

Perovskites refer to ceramic materials with an ABO 3 structure. The optimization of synthesis parameters and material composition can enhance the catalytic efficiency in various chemical reactions, such as dry methane reforming. In order to highlight the differences in the catalytic properties, this study aims to compare three synthesis methods (citrate, auto-combustion and Pechini) for a same perovskite formulation namely SrZr 0·5 Ni 0·4 Fe 0·1 O 3. The crystal structure and reducibility profile are determined by XRD and TPR experiences respectively. Surface properties and composition are identified by chemisorption tests (allowing the study of basicity and nickel dispersion) and XPS analyses, respectively. Isothermal catalytic experiences from 600 to 750 °C, under atmospheric pressure and for a WHSV of 40 L / h. g together with stability tests for 25 h at 750 °C were conducted. The outcomes show the importance of properly choosing the perovskite preparation methods in order to achieve the desired surface, structural and reactivity properties. [Display omitted] • Comparison of synthesis methods for substituted perovskites SrZrO3 with Ni and Fe. • Utilisation of citrate, auto-combustion and Pechini methods. • Dry methane reforming considered as a test reaction. • Effect of the method on surface properties, crystal structure and reactivity. [ABSTRACT FROM AUTHOR]

BaFeO 3 -based perovskites have recently attracted considerable attention as a highly promising matrix for the development of robust and electrochemically active electrodes for solid oxide electrochemical cells based on both oxygen-ionic and proton-conducting electrolytes. The excellent redox activity and mixed ionic‒electronic conducting behavior of BaFeO 3 -based materials support their application not only as oxygen electrodes but also as fuel electrodes. In the present study, Pr 0.6 Ba 0.4 FeO 3–δ is employed as the initial composition, which is then subjected to various Ni-doping strategies until the formation of stoichiometric (Pr 0.6 Ba 0.4 Fe 0.9 Ni 0.1 O 3–δ) and non-stoichiometric (Pr 0.6 Ba 0.4 FeNi 0.1 O 3–δ) compounds. The crystal structure, phase relationships, conductivity, and electrochemical activity of these materials have been comprehensively studied in both oxidizing and reducing atmospheres in an effort to identify the best doped derivatives. The experimental results demonstrate that Ni doping represents a promising approach to increase the electrochemical activity of the origin electrode, as evidenced by the observed improvement in electrical conductivity in oxidizing atmospheres and the formation of electrocatalytically active exsolved particles in reducing atmospheres. At the same time, the stoichiometric composition results in superior electrode performance relative to the non-stoichiometric composition, indicating that conventional co-doping of ABO 3 perovskites may prove more advantageous than B-excess (or A-deficient) analogs. Therefore, this work elucidates the intricate composition–structure–property relationships of barium ferrite materials fort their further high-temperature electrochemical applications. [Display omitted] • Various Ni-doping methods of Pr 0.6 Ba 0.4 FeO 3–δ (PBF) was used. • Pr 0.6 Ba 0.4 Fe 0.9 Ni 0.1 O 3–δ and Pr 0.6 Ba 0.4 FeNi 0.1 O 3–δ were prepared and studied. • Their characterizations were provided in both oxidizing and reduced atmospheres. • Ni-doped materials exhibited improved electrical and electrochemical properties. • The best electrode performance was achieved for Pr 0.6 Ba 0.4 Fe 0.9 Ni 0.1 O 3–δ. [ABSTRACT FROM AUTHOR]