Search Results (32)

The structural and electrical properties of double perovskite compounds SrLaFe_1−xMn_xTiO_6−δ (x = 0, 0.33, 0.67, and 1.0) were studied using X-ray diffraction (XRD) and dielectric impedance measurements. The reparation of perovskite compounds was successfully achieved through the precursor solid-state reaction in air at 1250 °C. The purity phase and crystal structures of perovskite compounds were determined by means of the standard Rietveld refinement method using the FullProf suite. The best fitting results showed that SrLaFeTiO_6−δ was orthorhombic with space group Pnma, and both SrLaFe_0.67Mn_0.33TiO_6−δ and SrLaFe_0.33Mn_0.67TiO_6−δ were cubic structures with space group Fm3m, while SrLaMnTiO_6−δ was tetragonal with a I/4m space group. The charge density maps obtained for these structures indicated that the compounds show an ionic and mixed ionic–electronic conduction. The dielectric impedance measurements were carried out in the range of 20 Hz to 1 MHz, and the analysis showed that there is more than one relaxation mechanism of Debye type. Doping with Mn was found to reduce the dielectric impedance of the samples, and the major contribution to the dielectric impedance was established to change from a capacitive for SrLaFeTiO_6−δ to a resistive for SrLaMnTiO_6−δ. The fall in values of electrical resistance may be related to the possible occurrence of the double exchange (DEX) mechanism among the Mn ions, provided there is oxygen deficiency in the samples. DC-resistivity measurements revealed that SrLaFeTiO_6−δ was an insulator while SrLaMnTiO_6−δ was showing a semiconductor–metallic transition at ~250 K, which is in support of the DEX interaction. The dielectric impedance of SrLaFe_0.67Mn_0.33TiO_6−δ was found to be similar to that of (La,Sr)(Co,Fe)O_3-δ, the mixed ionic–electronic conductor (MIEC) model. The occurrence of a mixed ionic–electronic state in these compounds may qualify them to be used in free lead solar cells and energy storage technology. Full article

The search for stable, lead-free perovskite materials is critical for developing efficient and environmentally friendly energy solutions. In this study, machine learning methods were applied to predict the bandgap and formation energy of double perovskites, aiming to identify promising photovoltaic candidates. A dataset of 1053 double perovskites was extracted from the Materials Project database, with 50 feature descriptors generated. Feature selection was carried out using Pearson correlation and mRMR methods, and 23 key features for bandgap prediction and 18 key features for formation energy prediction were determined. Four algorithms, including gradient-boosting regression (GBR), random forest regression (RFR), LightGBM, and XGBoost, were evaluated, with XGBoost demonstrating the best performance (R² = 0.934 for bandgap, R² = 0.959 for formation energy; MAE = 0.211 eV and 0.013 eV/atom). The SHAP (Shapley Additive Explanations) analysis revealed that the X-site electron affinity positively influences the bandgap, while the B″-site first and third ionization energies exhibit strong negative effects. Formation energy is primarily governed by the X-site first ionization energy and the electronegativities of the B′ and B″ sites. To identify optimal photovoltaic materials, 4573 charge-neutral double perovskites were generated via elemental substitution, with 2054 structurally stable candidates selected using tolerance and octahedral factors. The XGBoost model predicted bandgaps, yielding 99 lead-free double perovskites with ideal bandgaps (1.3~1.4 eV). Among them, four candidates are known compounds according to the Materials Project database, namely Ca₂NbFeO₆, Ca₂FeTaO₆, La₂CrFeO₆, and Cs₂YAgBr₆, while the remaining 95 candidate perovskites are unknown compounds. Notably, X-site elements (Se, S, O, C) and B″-site elements (Pd, Ir, Fe, Ta, Pt, Cu) favor narrow bandgap formation. These findings provide valuable guidance for designing high-performance, non-toxic photovoltaic materials. Full article

Stable and efficient inorganic lead-free double perovskites are crucial for high-reliability optoelectronic devices. However, dual-doped perovskite phosphors often suffer from poor color stability due to differences in thermal activation energies and electron–phonon interactions between the doped ions. To address this, single-doped Sb³⁺-incorporated Rb₂HfCl₆ perovskite crystals were synthesized via a co-precipitation method. Under UV excitation, Rb₂HfCl₆:Sb exhibits broad dual emission bands, attributed to singlet and triplet self-trapped exciton radiative transitions induced by Jahn–Teller distortion in [SbCl₆]³⁻ octahedra. This dual emission endows the material with high sensitivity to excitation wavelengths, enabling tunable luminescence from cyan to orange-red across 400–800 nm. Utilizing this dual emission, a white LED was fabricated, showcasing a high color rendering index and excellent long-term stability. Remarkably, the material exhibits breakthrough thermal stability, maintaining more than 90% of its emission intensity at 100 °C, while also exhibiting remarkable resistance to humidity and oxygen exposure. Compared to co-doped phosphors, Rb₂HfCl₆:Sb offers advantages such as environmental friendliness, simple fabrication, and stable performance, making it an ideal candidate for WLEDs. This study demonstrates notable progress in developing thermally stable and reliable optoelectronic devices. Full article

In recent years, there has been significant investigation into the high efficiency of perovskite solar cells. These cells have the capacity to attain efficiencies above 14%. As the perovskite materials that include lead pose a substantial environmental risk, components that are free from lead are used during the process of solar cell development. In this work, we use a lead-free double-perovskite material, namely Cs₂TiBr₆, as the main absorbing layer in perovskite solar cells to enhance power conversion efficiency (PCE). This work is centered on the development of solar cell structures with materials such as an ETL (electron transport layer) and an HTL (hole transport layer) to enhance the PCE. In this theoretical work, we perform simulations and analysis on double-perovskite Cs₂TiBr₆ to assess its efficacy as an absorber material in various HTLs like Cu₂O and CuI, with a fixed ETL of C60 using SCAPS (Solar Cell Capacitance Simulator, SCAPS 3.3.10) Software. This is a one-dimensional solar cell simulation program. In this work, the thickness of the double-perovskite material is also varied between 0.2 and 2.0 µm, and its efficiency is observed. The effect of temperature variation on efficiency in the range of 300 K to 350 K is observed. The effect of defect density on efficiency is also observed in the range of 1 × 10¹¹ to 1 × 10¹⁶. In this theoretical work, perovskite solar cells, including their absorbing layer, demonstrate outstanding ETLs and HTLs, respectively. As a result, the cells’ achieved PCE is improved. This work demonstrates the effectiveness of this lead-free double-perovskite structure that absorbs light in perovskite solar cells. Full article

This paper presents detailed results regarding the physical behavior of Cs₂SnI_6−xBr_x alloys for their potential use in photovoltaic applications. Numerical computations based on density functional theory (DFT) revealed that Br substitution at I sites significantly influenced the electronic structure of Cs₂SnI₆, resulting in an increase in bandgap values from 1.33 eV to 2.24 eV. Additionally, we analyzed the optical properties, including the absorption coefficient, which exhibited high values in the visible light region, highlighting the material’s excellent light-trapping abilities. Moreover, Cs₂SnI_6−xBr_x compounds were employed as absorber materials in an fluorine-doped tin oxide (FTO) TiO₂/Cs₂SnI₆/P3HT/Ag perovskite solar cell (PSC) to investigate its performance. The simulation process consisted of two interconnected steps: (i) the DFT calculations to derive the material properties and (ii) the SCAPS–1D (one-dimensional (1D) solar cell capacity simulator) simulation to model device performance. To ensure reliability, the SCAPS–1D simulation was calibrated against experimental data. Following this, Cs₂SnI_6−xBr_x compound with various ratios of Br content, ranging from 0 to 6, was investigated to propose an efficient solar cell design. Furthermore, the cell structure was optimized, resulting in a development in the power conversion efficiency (PCE) from 0.47% to 3.07%. Full article

This paper investigates the optoelectronic properties of CsPbBr₃, a lead-based perovskite, and Cs₂AgBiBr₆, a lead-free double perovskite, in composite thick films synthesized using mechanochemical and hot press methods, with poly(butyl methacrylate) as the matrix. Comprehensive characterization was conducted, including X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), UV–visible spectroscopy (UV–Vis), and photoluminescence (PL). Results indicate that the polymer matrix does not significantly impact the crystalline structure of the perovskites but has a direct impact on the grain size and surface area, enhancing the interfacial charge transfer of the composites. Optical characterization indicates minimal changes in bandgap energies across all different phases, with CsPbBr₃ exhibiting higher photocurrent than Cs₂AgBiBr₆. This is attributed to the CsPbBr₃ superior charge carrier mobility. Both composites showed photoconductive behavior, with Cs₂AgBiBr₆ also demonstrating higher-energy (X-ray) photon detection. These findings highlight the potential of both materials for advanced photodetector applications, with Cs₂AgBiBr₆ offering an environmentally Pb-free alternative. Full article

Cs₂NaInCl₆ double perovskites, which have excellent photoelectric conversion properties and are non-toxic and lead-free, have recently gained significant attention. In particular, double-perovskite quantum dots (QDs) are viewed as a promising material for optoelectronic device applications. Ligands such as oleic acid (OA) and oleylamine (OAm) are essential for the synthesis of perovskite QDs, but their specific roles in double-perovskite QDs remain unclear. In this study, we have investigated the binding of OA and OAm to Cs₂NaInCl₆ QDs through FTIR and NMR and their effects on the surface defect reduction and stability improvement for Cs₂NaInCl₆ QDs. We found that only OAm was bound to the QD surfaces while OA was not. The OAm has a significant effect on the photoluminescence quantum yield (PLQY) improvement by passivating the QD surface defects. The stability of the QDs was also evaluated, and it was observed that OA played a significant role in the stability of the QDs. Our findings provide valuable insights into the roles of ligands in influencing the photophysical properties and stability of lead-free double-perovskite QDs. Full article

Research on perovskites has grown exponentially in the past decade due to the potential of methyl ammonium lead iodide in photovoltaics. Although these devices have achieved remarkable and competitive power conversion efficiency, concerns have been raised regarding the toxicity of lead and its impact on scaling up the technology. Eliminating lead while conserving the performance of photovoltaic devices is a great challenge. To achieve this goal, the research has been expanded to thousands of compounds with similar or loosely related crystal structures and compositions. Some materials are “re-discovered”, and some are yet unexplored, but predictions suggest that their potential applications may go beyond photovoltaics, for example, spintronics, photodetection, photocatalysis, and many other areas. This short review aims to present the classification, some current mapping strategies, and advances of lead-free halide double perovskites, their derivatives, lead-free perovskitoid, and low-dimensional related crystals. Full article

Metal halide perovskite materials have shown significant advancements in their application as light absorbers in perovskite solar cells, with power conversion efficiencies reaching 27%. However, lead-based perovskites pose a concern due to their toxicity and stability issues in moisture, UV radiation, and heat. This has led to a pressing need to explore substitute materials that do not contain lead but maintain the remarkable characteristics of lead-based perovskites. This review article focuses on halide double perovskites characterised by the A₂B’B”X₆ composition, highlighting their structural, optical, thermoelectric, and mechanical capabilities. Additionally, the review evaluates several materials databases to investigate materials suitable for high-throughput first-principles calculations integrated inside density functional theory. The review aims to identify novel perovskite materials, offer a thorough evaluation of the potential benefits and drawbacks associated with this class of materials, and, from the pedagogical standpoint, discover effective instructional frameworks. Full article

In this investigation, we employ a numerical simulation approach to model a hydrogenated lead-free ${\mathrm{C}\mathrm{s}}_2\mathrm{A}\mathrm{g}\mathrm{B}\mathrm{i}{\mathrm{B}\mathrm{r}}_6$ double perovskite solar cell with a p-i-n inverted structure, utilizing SCAPS-1D. Contrary to traditional lead-based perovskite solar cells, the ${\mathrm{C}\mathrm{s}}_2\mathrm{A}\mathrm{g}\mathrm{B}\mathrm{i}{\mathrm{B}\mathrm{r}}_6$ double perovskite exhibits reduced toxicity and enhanced stability, boasting a maximum power conversion efficiency of $\mathrm{6.37\%}$. Given its potential for improved environmental compatibility, achieving higher efficiency is imperative for its practical implementation in solar cells. This paper offers a comprehensive quantitative analysis of the hydrogenated lead-free ${\mathrm{C}\mathrm{s}}_2\mathrm{A}\mathrm{g}\mathrm{B}\mathrm{i}{\mathrm{B}\mathrm{r}}_6$ double perovskite solar cell, aiming to optimize its structural parameters. Our exploration involves an in-depth investigation of various electron transport layer materials to augment efficiency. Variables that affect the photovoltaic efficiency of the perovskite solar cell are closely examined, including the absorber layer’s thickness and doping concentration, the hole transport layer, and the absorber defect density. We also investigate the impact of the doping concentration of the electron transport layer and the energy level alignment between the absorber and the interface on the photovoltaic output of the cell. After careful consideration, zinc oxide is chosen to serve as the electron transport layer. This optimized configuration surpasses the original structure by over four times, resulting in an impressive power conversion efficiency of $\mathrm{26.3\%}$, an open-circuit voltage of $1.278 \mathrm{V}$, a fill factor of $\mathrm{88.21\%}$, and a short-circuit current density of $23.30 \mathrm{m}\mathrm{A}.{\mathrm{c}\mathrm{m}}^{-2}$. This study highlights the critical role that numerical simulations play in improving the chances of commercializing Cs₂AgBiBr₆ double perovskite solar cells through increased structural optimization and efficiency. Full article

Lead-free Cs₂AgBiBr₆ double perovskite has emerged as a promising new-generation photovoltaic, due to its non-toxicity, long carrier lifetime, and low exciton binding energies. However, the low power conversion efficiency, due to the high indirect bandgap (≈2 eV), is a challenge that must be overcome and acts as an obstacle to commercialization. Herein, to overcome the limitations through the light trapping strategy, we analyzed the performance evaluation via FDTD simulation when applying the moth-eye broadband antireflection (AR) layer on top of a Cs₂AgBiBr₆ double perovskite cell. A parabola cone structure was used as a moth-eye AR layer, and an Al₂O₃ (n: 1.77), MgF₂ (n: 1.38), SiO₂ (n: 1.46), and ZnO (n: 1.9) were selected as investigation targets. The simulation was performed assuming that the IQE was 100% and when the heights of Al₂O₃, MgF₂, SiO₂, and ZnO were 500, 350, 250, and 450 nm, which are the optimal conditions, respectively, the maximum short-circuit current density improved 41, 46, 11.7, and 15%, respectively, compared to the reference cell. This study is meaningful and innovative in analyzing how the refractive index of a moth-eye antireflection layer affects the light trapping within the cell under broadband illumination until the NIR region. Full article

Lead-based halide perovskite nanocrystals (PeNCs) have demonstrated remarkable potential for use in light-emitting diodes (LEDs). This is because of their high photoluminescence quantum yield, defect tolerance, tunable emission wavelength, color purity, and high device efficiency. However, the environmental toxicity of Pb has impeded their commercial viability owing to the restriction of hazardous substances directive. Therefore, Pb-free PeNCs have emerged as a promising solution for the development of eco-friendly LEDs. This review article presents a detailed analysis of the various compositions of Pb-free PeNCs, including tin-, bismuth-, antimony-, and copper-based perovskites and double perovskites, focusing on their stability, optoelectronic properties, and device performance in LEDs. Furthermore, we address the challenges encountered in using Pb-free PeNC-LEDs and discuss the prospects and potential of these Pb-free PeNCs as sustainable alternatives to lead-based PeLEDs. In this review, we aim to shed light on the current state of Pb-free PeNC LEDs and highlight their significance in driving the development of eco-friendly LED technologies. Full article

Hybrid perovskite materials with high light absorption coefficients, long diffusion lengths, and high mobility have attracted much attention, but their commercial development has been seriously hindered by two major problems: instability and lead toxicity. This has led to lead-free halide double perovskite becoming a prominent competitor in the photovoltaic field. For lead-free double perovskites, Pb²⁺ can be heterovalent, substituted by non-toxic metal cations as a double perovskite structure, which promotes the flexibility of the composition. However, the four component elements and low solubility in the solvent result in synthesis difficulties and phase impurity problems. And material phase purity and film quality are closely related to the number of defects, which can limit the photoelectric performance of solar cells. Therefore, based on this point, we summarize the synthesis methods of Cs₂B′B″X6 double perovskite crystals and thin films. Moreover, in the application of solar cells, the existing research mainly focuses on the formation process of thin films, band gap adjustment, and surface engineering to improve the quality of films and optimize the performance of devices. Finally, we propose that Cs₂B′B″X₆ lead-free perovskites offer a promising pathway toward developing highly efficient and stable perovskite solar cells. Full article

X-ray detection has widespread applications in medical diagnosis, non-destructive industrial radiography and safety inspection, and especially, medical diagnosis realized by medical X-ray detectors is presenting an increasing demand. Perovskite materials are excellent candidates for high-energy radiation detection based on their promising material properties such as excellent carrier transport capability and high effective atomic number. In this review paper, we introduce X-ray detectors using all kinds of halide perovskite materials along with various crystal structures and discuss their device performance in detail. Single-crystal perovskite was first fabricated as an active material for X-ray detectors, having excellent performance under X-ray illumination due to its superior photoelectric properties of X-ray attenuation with μm thickness. The X-ray detector based on inorganic perovskite shows good environmental stability and high X-ray sensitivity. Owing to anisotropic carrier transport capability, two-dimensional layered perovskites with a preferred orientation parallel to the substrate can effectively suppress the dark current of the device despite poor light response to X-rays, resulting in lower sensitivity for the device. Double perovskite applied for X-ray detectors shows better attenuation of X-rays due to the introduction of high-atomic-numbered elements. Additionally, its stable crystal structure can effectively lower the dark current of X-ray detectors. Environmentally friendly lead-free perovskite exhibits potential application in X-ray detectors by virtue of its high attenuation of X-rays. In the last section, we specifically introduce the up-scaling process technology for fabricating large-area and thick perovskite films for X-ray detectors, which is critical for the commercialization and mass production of perovskite-based X-ray detectors. Full article

Lead halide perovskite has become a promising candidate for high-performance photodetectors (PDs) due to its attractive optical and electrical properties, such as high optical absorption coefficient, high carrier mobility, and long carrier diffusion length. However, the presence of highly toxic lead in these devices has limited their practical applications and even hindered their progress toward commercialization. Therefore, the scientific community has been committed to searching for low-toxic and stable perovskite-type alternative materials. Lead-free double perovskite, which is still in the preliminary stage of exploration, has achieved inspiring results in recent years. In this review, we mainly focus on two types of lead-free double perovskite based on different Pb substitution strategies, including A₂M(I)M(III)X₆ and A₂M(IV)X₆. We review the research progress and prospects of lead-free double perovskite photodetectors in the past three years. More importantly, from the perspective of optimizing the inherent defects in materials and improving device performance, we propose some feasible pathways and make an encouraging perspective for the future development of lead-free double perovskite photodetectors. Full article