Search Results (147)

Reversible solid oxide cells (ReSOCs) represent one of the most promising electrochemical technologies for sustainable energy conversion and storage, yet their large-scale deployment remains constrained by electrode materials capable of sustaining stable performance under alternating oxidizing and reducing conditions. Reversible solid oxide cells require electrode materials that combine phase stability, chemical compatibility, redox tolerance and a microstructure suitable for gas transport and surface reactions. However, the relationships among cation composition, thermal processing, phase formation and local chemical homogeneity remain insufficiently understood, particularly for compositionally complex perovskite-related oxides. In this work, this problem was addressed through a comparative physicochemical screening of three candidate electrode materials synthesized by a simple co-precipitation route: two co-doped lanthanum ferrites, (La_0.8Sr_1.2) (Fe_0.9Co_0.1)O_6+δ (LSFC) and (La_0.8Ca_1.2) (Fe_0.9Co_0.1)O_6+δ (LCFC), and one high-entropy praseodymium nickelate, Pr(Ba_0.8Ca_0.2)(Fe_0.2Co_0.2Ni_0.2Cu_0.2Zn_0.2)₂O_6+δ (PBC-HEO). DTA–TG analysis was used to determine the thermal decomposition and crystallization ranges of the precipitated precursors. Phase evolution as a function of calcination temperature was investigated by X-ray diffraction, while Raman and FTIR spectroscopy were employed to examine the local metal–oxygen environment and structural disorder. Raman spectroscopy confirmed the formation of perovskite-type metal–oxygen frameworks in all samples and revealed distinct redistributions of spectral weight between apical/equatorial (or symmetry-related) BO₆ stretching sub-modes and bending/tilting modes, reflecting different local defect-chemical mechanisms associated with A-site doping (Sr vs. Ca) in the Ruddlesden–Popper ferrites and B-site multi-cation occupancy in the double-perovskite PBC-HEO. Bulk and local elemental compositions were assessed by ICP-MS and SEM-EDS, respectively, and SEM was used to compare particle morphology and porosity. SEM-EDS analysis showed that PBC-HEO developed the most open and interconnected microstructure among the investigated powders, although accompanied by residual compositional heterogeneity. This morphology may favor gas accessibility; however, its effective impact on electrocatalytic performance requires dedicated surface area, porosimetry, electrical, and electrochemical measurements. LSFC formed a single major Ruddlesden–Popper phase only after high-temperature calcination, whereas LCFC retained calcium-containing secondary phases. PBC-HEO developed a major perovskite-related phase at 700 °C, accompanied by minor Zn-rich segregation. Under the selected processing conditions, PBC-HEO retained the finest and most interconnected porous microstructure, although it also displayed the highest local compositional heterogeneity. These results demonstrate that cation selection and thermal history jointly control phase stability, local disorder and microstructure, providing a basis for the subsequent electrochemical evaluation and optimization of perovskite-related ReSOC electrode materials. Full article

This study investigated the effect of magnetic coupling of Fe³⁺ on Ho³⁺ luminescence in the double perovskite Cs₂NaScCl₆. Under 980 nm laser excitation, red emission from Ho³⁺ ions was observed in Cs₂NaScCl₆:Ho³⁺/Fe³⁺ samples. We propose that this arises from spin-selective up-conversion mediated by magnetic polarons (EMPs). However, green emission from the ⁵F₄/⁵S₂ levels was not observed in this system. The experimental results suggest that localized EMPs form via ferromagnetic short-range ordering between Fe³⁺ and Ho³⁺ or among Fe³⁺ ions. These EMPs can be directly excited to higher energy levels via a biexciton absorption transition, then relaxed to the ⁵F₅ level of Ho³⁺ through ferromagnetic coupling. Under X-ray excitation, the characteristic emission peaks of Ho³⁺ in Cs₂NaScCl₆:Ho³⁺/Fe³⁺ become smoother, lose fine structure, and significantly decrease in intensity with increasing Fe³⁺ concentration. Based on this, we prepared Fe³⁺-free Cs₂NaScCl₆:Ho³⁺ and explored its excellent scintillation performance, with a detection limit as low as 37.73 nGy_air s⁻¹, below the medical diagnostic dose, surpassing the performance of commercial scintillators such as LuAG:Ce and BGO. This work reports the phenomenon of using Fe³⁺ as a sensitizer to achieve up-conversion sensitization in chloride double perovskites and demonstrates the application potential of Fe-free systems in ultra-low-dose X-ray imaging. Full article

Lead-free double-absorber perovskite solar cells offer broad-spectrum absorption and environmental benefits, but their multilayer heterostructure creates computational challenges for conventional design optimization. This study introduces an automated framework integrating SCAPS-1D simulation, multilayer perceptron (MLP) surrogate modeling, metaheuristic algorithms, and reinforcement learning (RL). Using FTO/ZnO/Cs₂TiBr₆/RbGeI₃/CuI/Au cells, the MLP model trained on Latin hypercube sampling data achieved high accuracy (R² > 0.95). The proximal policy optimization (PPO) RL agent converged to 27.41% power conversion efficiency (PCE) in approximately 20 steps. For direct 15-dimensional optimization, simulated annealing and particle swarm optimization reached 98% target PCE with 138 and 111 function evaluations, respectively, while Grey Wolf Optimizer (GWO) yielded the highest average PCE. Transfer learning successfully adapted the pretrained model to a novel FASnI₃/Sb₂S₃ structure, improving the prediction accuracy of PCE, J_SC, and FF. This work systematically optimizes Cs₂TiBr₆/RbGeI₃ solar cells while establishing an efficient, generalizable paradigm for intelligent photovoltaic device design, validation, and material discovery. Full article

The growing demand for efficient, stable, and environmentally friendly materials for next-generation optoelectronic and photovoltaic applications has attracted significant interest in double perovskite compounds. First-principles density functional theory (DFT) calculations were performed to systematically investigate the structural, mechanical, electronic, and optical properties of Ba₂MReO₆ (M = Li, Na, K, and Rb) double perovskites. Structural optimization confirms that all compounds crystallize in the cubic Fm3̅m symmetry. The thermodynamic and geometric stability of the series is checked with negative formation energies and tolerance factor analyses (t, μ, τ). Mechanical analysis confirms that all compounds are mechanically stable; Ba₂LiReO₆ is the stiffest, while Ba₂RbReO₆ shows moderate stiffness with the highest ductility. Furthermore, ab initio molecular dynamics (AIMD) simulations at room temperature confirm the dynamical stability of all compounds, with negligible fluctuations in total energy under thermal conditions. The calculated band structures using both GGA-PBE and HSE06 hybrid functionals reveal that all compounds possess indirect band gaps, with HSE06 values of 2.236 eV for Ba₂LiReO₆, 2.133 eV for Ba₂NaReO₆, 2.116 eV for Ba₂KReO₆, and 1.395 eV for Ba₂RbReO₆. Optical measurements indicate that it is highly polarizable by dielectric polarizability, has high absorption coefficients (approximately 10⁶ cm⁻¹), and has large optical conductivity in the UV, with large inter-band interactions between 2 and 4 eV. The suitable band gap and favorable optical characteristics suggest that Ba₂RbReO₆ is the most promising candidate for photovoltaic and solar-cell applications. Full article

Perovskite manganites (AMnO₃) and perovskite-like manganites (A′_1−xA_xMnO₃) are complex oxide materials that have attracted significant attention from the scientific community in recent years due to their structural flexibility, mixed-valence state, tunable electronic configuration, and multifunctional properties. This review systematically analyzes the synthesis methods, structural classification, and physicochemical characterization of perovskite manganites, as well as their magnetic, optical, electrical, dielectric, and catalytic properties. The influence of solid-state reactions, sol–gel, Pechini, hydrothermal, co-precipitation, microwave, and other mild chemical approaches on phase purity, morphology, particle size, and oxygen stoichiometry was examined. The structural diversity of perovskite and perovskite-like manganites, including simple ABO₃, double perovskites, multilayer, and low-dimensional systems, was characterized in relation to their functional properties. The review discussed the capabilities of methods for synthesizing and analyzing morphological properties, demonstrating the role of doping, cation substitution, oxygen vacancies, and Jahn–Teller distortions in controlling material properties. Prospects for the application of perovskite manganites in spintronics, magnetocaloric cooling, photocatalysis, gas-sensing devices, and energy conversion and storage systems were analyzed. This review highlights the structure–property–application relationship in perovskite manganites. Full article

Latent fingerprint development on rough non-porous substrates using fingerprint powders remains challenging because surface microstructures reduce particle-adhesion selectivity and weaken the contrast between ridges and the background. In this study, Cs₂NaBi_0.6Er_0.4Cl₆ double-perovskite nanoparticles were prepared by a solvothermal method and investigated as fingerprint-development particles for latent fingerprints on frosted plastic substrates. Structural characterization by X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) indicated that Er³⁺ was incorporated into the host matrix and that the product consisted of spherical nanoparticles with smooth surfaces, relatively uniform particle-size distribution, and good dispersibility. Comparative experiments involving 40 categories of latent fingerprint samples showed that the Cs₂NaBi_0.6Er_0.4Cl₆ nanoparticles outperformed conventional powders in developing fingerprints on frosted plastic substrates. Quantitative grayscale analysis using Image J 1.53K and Origin 2024 further showed that the development contrast, expressed as the D value, reached 51.21 for sebum-rich fingerprints and 35.87 for oil-contaminated model fingerprints, both of which were higher than those obtained with the other three powders. Because the fluorescence of Cs₂NaBi_0.6Er_0.4Cl₆ under UV excitation was weaker than that of the commercial red fluorescent powder, we attribute the improved development performance mainly to selective adhesion of the particles to fingerprint residues rather than to fluorescence intensity alone. In addition, the material maintained good performance for aged fingerprints within 10 days and for developed fingerprints stored for up to 8 days. These results suggest that selective residue-affinitive adhesion, possibly assisted by the hydrophilic or moisture-affinitive nature of the ionic double-perovskite particles, plays an important role in improving fingerprint development on rough non-porous substrates. This study provides a physical perspective for latent fingerprint development on rough non-porous substrates and broadens the forensic-science application of lead-free double-perovskite nanomaterials. Full article

Lead-free halide double perovskites have emerged as promising candidates for sustainable optoelectronic and thermoelectric applications due to their tunable band gaps, high stability, and non-toxic nature. In this work, we systematically investigate the structural, electronic, optical, and thermoelectric properties of novel double perovskite compounds Rb₂InCuX₆ (X = F, Cl, Br) using density functional theory (DFT) combined with spin–orbit coupling (SOC). The structural stability of these materials is confirmed by evaluating the tolerance factor, octahedral factor, and negative formation energy. Accurate band structures obtained via the modified Becke–Johnson (mBJ) potential and SOC reveal direct band gaps of 1.49 eV, 0.91 eV, and 0.56 eV for Rb₂InCuX₆ (X = F, Cl, Br), indicating their suitability for solar cell applications. Optical properties, derived from the dielectric functions calculated within the Kramers–Kronig framework over a photon energy range up to 14 eV, show strong absorption peaks in the ultraviolet region, making these materials attractive for high-frequency optical conversion devices. Furthermore, thermoelectric parameters, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and power factor, are computed using the BoltzTraP code. Notably, the figure of merit (ZT) approaches 0.80 for Rb₂InCuF₆, close to the ideal value of unity, demonstrating excellent thermoelectric performance over a wide temperature range (200–800 K). Our findings establish Rb₂InCuX₆ (X = F, Cl, Br) as promising lead-free double perovskites for integrated optoelectronic and thermoelectric applications. Full article

The oxygen evolution reaction (OER) constitutes a critical bottleneck in water electrolysis for hydrogen production owing to its sluggish four-electron transfer kinetics. Double perovskite oxides (A₂BB’O₆) have emerged as exceptional OER catalysts distinguished by their stable crystal frameworks and flexible active-site tunability. Crucially, the alternating ordering of B and B’ cations at octahedral positions creates a unique lattice enriched with oxygen vacancies. Leveraging these intrinsic structural advantages, we synthesized a porous Ru-doped double perovskite oxide Sr₂Fe_1.9Ru_0.1O_6-δ (SFRO-850) featuring increased oxygen vacancies via a sol–gel route. Electrochemical measurement shows that SFRO-850 exhibits outstanding OER activity with a low overpotential of 326 mV at a current density of 10 mA cm⁻² and a Tafel slope of 67.48 mV dec⁻¹, superior to the undoped material and its counterparts. The results validate the efficacy of the double perovskite framework as a superior platform for hosting catalytically active sites, offering a viable pathway toward high-performance, low-noble-metal-content OER catalysts. Full article

The structural, mechanical, electronic, and optical properties of cubic double perovskite oxides A₂TiSiO₆ (A = Ca, Sr, Ba) were systematically investigated using first-principles density functional theory calculations. Structural optimization within the GGA–PBE framework confirms that all compounds crystallize in a stable cubic phase. The negative formation energies indicate thermodynamic stability and potential experimental synthesizability. Ab initio molecular dynamics (AIMD) simulations performed at 300 K further confirm the dynamical stability of all compounds under finite-temperature conditions. The Born–Huang stability criteria performed elastic constant analysis establishes mechanical stability and the derived mechanical moduli indicate the presence of rigid but brittle behavior with moderate amounts of elastic anisotropy. Calculation of the electronic band structure reveals that all the compounds are direct wide-bandgap semiconductors, with the HSE06 bandgaps of Ca₂TiSiO₆, Sr₂TiSiO₆ as well as Ba₂TiSiO₆ being 2.61, 2.50 and 2.37 eV, respectively. The optical property analysis has shown that they are strong in terms of their absorption in the visible–ultraviolet region, with high dielectric constants and good refractive indices, which makes them appropriate in optoelectronics and photovoltaic applications. On the whole, A₂TiSiO₆ double perovskites are promising for use as wide-bandgap materials in the development of superior optoelectronic devices. Full article

Polycrystalline La_2−xBi_xNiMnO₆ (x = 0.2, 0.5, 1.0) samples were synthesized via a high-temperature and high-pressure method, with their structural, magnetic, and electrical properties systematically characterized. X-ray diffraction (XRD) confirms a monoclinic double perovskite structure (space group P2₁/n) for all samples, while Bi³⁺ induces a lattice volume expansion trend inferred from XRD peak shifts due to its larger ionic radius than La³⁺. Magnetically, all exhibit ferromagnetism and soft magnetic features, with magnetization decreasing as Bi content increases. The x = 0.2 and 0.5 samples show two distinct Curie temperatures, both decreasing with Bi substitution, whereas the higher Curie temperature vanishes in the x = 1.0 sample, likely due to Bi-induced structural changes. Electrically, all display semiconducting behavior (resistivity: x = 0.5 > x = 0.2 > x = 1.0) and negative magnetoresistance (MR) at 200 K, peaking at 12% (x = 0.5) and 7.5% (x = 1.0). For the x = 1.0 sample, negative magnetoresistance strengthens with decreasing temperature (130–200 K), with magnetoresistance-field (MR-H) curves showing herringbone and arc shapes. Full article

Lead-free double perovskites possess the capabilities of wide bandgap control, excellent photoelectric performance, and environmental friendliness. They are an ideal alternative system for addressing the heavy metal toxicity of lead-based perovskites and promoting their large-scale application. Precise control of their bandgap is key to the green transformation of optoelectronic devices. Bandgap, as a key parameter determining the photoelectric properties of materials, has limitations in traditional experimental determination and DFT calculation methods, such as being time consuming, labour intensive, costly, and difficult to achieve high-throughput screening. Deep learning provides an efficient solution to this problem, but current research has issues such as a single-model architecture and poor interpretability, which cannot effectively support bandgap regulation. This study utilised 2367 valid datasets of lead-free double perovskites sourced from the Materials Project database and relevant literature. Following preprocessing steps, including MinMaxScaler normalisation and Pearson correlation coefficient screening, the dataset was divided into a ratio of 7:1:2. The bandgap prediction capabilities of four models—MLP, deep ensemble learning, PINN, and Transformer—were systematically compared, with feature importance analysed using the SHAP method. The results show that the MLP model performs the best in medium-scale, structured feature prediction. The R² value of the test set is 0.9311, while the MAE, MSE, and RMSE are 0.1915 eV, 0.0975 eV², and 0.3122 eV, respectively. A total of 98% of the test samples have a prediction error of ≤0.4 eV, highlighting the stability of low bandgap systems. The Transformer is more suitable for large-scale, sequential feature prediction, while the MLP has limited generalisation ability for medium-to-high bandgap systems containing elements such as Si and Mg. The SHAP analysis revealed that the five electronic structure descriptors, such as B_HOMO+ and A_LUMO+, are the key influencing factors of the bandgap. The research results are helpful for the high-precision prediction and mechanism explanation of the bandgap of lead-free double perovskites, providing theoretical support for rational material design, performance optimisation, and bandgap-oriented regulation. They also point out the direction for subsequent model improvement. Full article

Machine learning (ML) methods have been widely explored for predicting material properties. However, due to the rapid development of ML techniques and the diversity of available models, performance comparisons between traditional and graph-based machine learning models remain limited. Therefore, we evaluate 11 conventional ML models alongside the graph neural network-based Crystal Graph Convolutional Neural Network (CGCNN) for predicting three key properties—formation energy (E_f), band gap (E_g), and energy above hull (E_h)—across a dataset comprising single perovskites, double perovskites, and their combined structures. The results demonstrate that for single perovskites, CGCNN exhibits gains of over 20% in the root mean square error (RMSE) relative to the second-best model (Gradient Boosting Regression), achieving values of 0.205 eV/atom (E_f), 0.718 eV (E_g), and 0.167 eV/atom (E_h). Prediction accuracy for double perovskites is significantly enhanced by training CGCNN on a combined dataset, particularly for E_h, where the coefficient of determination (R²) improves approximately 68.1-fold compared to models trained exclusively on double-perovskite data. Feature importance analysis via one-shot, permutation-based, and recursive feature elimination (RFE) methods reveals that optimal model performance requires retention of at least the top 20 critical features. Furthermore, feature utilization patterns of CGCNN across different prediction tasks are visualized. This work provides actionable guidelines for model selection and feature engineering in perovskite property prediction, establishing a benchmark for future ML-driven materials discovery. Full article

In this work, we synthesized a lead-free halide double perovskite, Cs₂CuSbCl₆, with high carrier mobility via a one-pot hot-injection method. When combined with a high-resistivity silicon wafer, it forms a Type-II heterojunction structure, and its modulation depth reaches 84% by adjusting the annealing temperature. It demonstrates promising modulation performance at 532 nm. Owing to its strong absorption in the ultraviolet region, Cs₂CuSbCl₆ shows potential for application in ultraviolet-controlled terahertz modulation. Full article

A-site-ordered quadruple perovskite manganites, AMn₇O₁₂, show many interesting physical phenomena, including orbital and spin modulations, spin-induced multiferroic properties, and competitions between different magnetic ground states. Doping with Cu²⁺ can result in colossal magnetoresistance properties, ferrimagnetism, and additional structural modulations producing electric–dipole helicoidal textures. Many previous works have focused on large-concentration doping, reaching ACu₃Mn₄O₁₂ compositions. Small-concentration doping has been investigated in a limited number of systems, e.g., in BiCu_xMn_7−xO₁₂. In this work, we investigated solid solutions of NdCu_xMn_7−xO₁₂ with x = 0.1, 0.2, and 0.3, prepared at 6 GPa and 1500 K. Specific heat measurements detected three magnetic transitions at x = 0 (at T_N3 = 9 K, T_N2 = 12 K, and T_N1 = 84 K) and two transitions at x = 0.1 (at T_N2 = 10 K and T_N1 = 78 K), while only one transition was found at x = 0.2 (T_N1 = 72 K) and x = 0.3 (T_N1 = 65 K). Differential scanning calorimetry (DSC) measurements showed sharp and strong peaks near T_OO = 664 K at x = 0, corresponding to an orbital-order (OO) structural transition from I2/m to Im-3 symmetry. DSC anomalies were significantly broadened and their intensities were significantly reduced at x = 0.1–0.3, and structural transitions were observed near T_OO = 630 K at x = 0.1, T_OO = 600 K at x = 0.2, and T_OO = 570 K at x = 0.3. The x = 0.1 sample clearly showed double-peak features on the DSC curves near T_OO because of the presence of two close phases. High-resolution synchrotron powder X-ray diffraction studies gave strong evidence that phase separation phenomena took place in the x = 0.1–0.3 samples, where two I2/m phases with an approximate ratio of 1:1 were present (e.g., a = 7.47143 Å, b = 7.36828 Å, c = 7.46210 Å, and β = 90.9929° for one phase and a = 7.46596 Å, b = 7.37257 Å, c = 7.45756 Å, and β = 90.9328° for the second phase at x = 0.3). The Curie–Weiss temperature changed from negative (for x = 0, 0.1, and 0.2) to positive (for x = 0.3). T_OO, T_N1, the Curie–Weiss temperature, and magnetization (at 5 K and 70 kOe) changed almost linearly with x. Full article

Double perovskites are represented by the formula A₂BB’O₆ and AA’BB’O₆. These materials have been synthesized using the solid-state reaction, sol–gel, Pechini, and hydrothermal methods. X-ray fluorescence, X-ray diffraction, magnetic measurements, transmission electron microscopy, X-ray photoelectron spectroscopy, temperature-programmed reduction, synchrotron X-ray diffraction, neutron powder diffraction, extended X-ray absorption fine structure, and Raman spectroscopy have been used for the characterization of double perovskites. X-ray diffraction, synchrotron X-ray diffraction, and neutron powder diffraction coupled with the Rietveld method determine the crystal structure of a sample. These materials present various properties and applications. The present review aims (i) to report a process to determine the symmetry, apparent size, and apparent strain using the Rietveld method; (ii) show how experimental characterization techniques complement each other in the investigation of double perovskites; (iii) describe how the synthesis method can help in the uncovering of double perovskites with improved properties; and (iv) exemplify some of the main applications of double perovskites. Full article