Crystallization management and defect passivation are essential for fabricating high-performance perovskite solar cells. However, structural decomposition and grain loosening of perovskite arising from additive side effects remain critical barriers to device advancement. Herein, we design and synthesize a series of axisymmetric multifunctional molecules based on silicon phthalocyanine to regulate both the crystallization and stability of perovskite films. The axial molecular engineering of silicon phthalocyanine effectively suppresses disordered aggregation and preferential crystallization of macromolecular additives within the precursor perovskite film. By optimizing the type and strength of interactions between silicon phthalocyanine and perovskite, highly compact and uniform perovskite films with reinforced interfacial connections in the resulting solar cells are achieved. These modified perovskite films exhibit superior optoelectronic properties, enabling a champion power conversion efficiency of 23.18%. Benefiting from the rational multisite passivation, defect-induced perovskite decomposition is substantially inhibited. In situ Fourier transform infrared spectroscopy further reveals that the modified perovskite resists thermally induced structural decomposition and mitigates the loss of organic components. Remarkably, the modified devices retain approximately 75% of their initial efficiency after 1000 h of aging at 85°C in a nitrogen atmosphere, demonstrating significantly enhanced stability compared to reference devices.

The analysis of current-voltage (J-V) characteristics is essential for understanding charge transport, injection barriers, and performance metrics in organic photovoltaic (OPV) devices. However, most available approaches either require advanced programming skills or focus on a limited subset of models. This work introduces a free, cross-platform Python-based tool that integrates multiple theoretical frameworks for J-V curve analysis through a user-friendly graphical interface. The software implements modules for illuminated curves, enabling the extraction of J sc , V oc , fill factor (FF), power conversion efficiency (PCE), and resistive losses, as well as modules dedicated to dark curves, including the Mott-Gurney law, the circuital model, and the Richardson-Schottky formalism, which allow estimation of carrier mobility, effective mobility, saturation current density, and injection barrier height. Graph customization options are included to generate publication-ready figures directly within the program. The tool was validated against experimental data, providing reliable results consistent with theoretical expectations. Future releases will expand its scope by adding a multiplot functionality for the simultaneous comparison of multiple datasets and a lifetime analysis module to monitor the temporal evolution of PCE, V oc , J sc , FF, and carrier mobility. By combining rigor, accessibility, and extensibility, the proposed tool contributes to the systematic characterization and optimization of next-generation organic solar cells. Program Title: JV Analysis Hub - OPVTools CPC Library link to program files: https://doi.org/10.17632/k8h975xxp6.1 Developer’s repository link: https://github.com/kaikeMp/jv-analysis-hub Licensing provisions: MIT Programming language: Python > = 3.8 Supplementary material: The program includes graphical output and parameter extraction tools (Jsc, Voc, FF, PCE, Rs, Rsh). Nature of problem: The software aims to analyze experimental current-voltage (J-V) data from organic photovoltaic (OPV) devices. J-V curves are essential for evaluating photovoltaic parameters such as short-circuit current density (Jsc), open-circuit voltage (Voc), fill factor (FF), and power conversion efficiency (PCE). The challenge lies in accurately extracting these parameters from noisy datasets under various illumination conditions such as dark, low-light, and illuminated. Furthermore, the software must handle multiple input files and apply different theoretical models (e.g., Mott-Gurney, Richardson-Schottky) to fit the experimental data. Solution method: The program implements several theoretical models to extract key parameters from J-V curves. The models include the Mott-Gurney law for space-charge-limited current (SCLC), Richardson-Schottky for thermionic emission, and an equivalent circuit model for dark J-V curves. The software uses non-linear curve fitting techniques to optimize parameters such as series resistance (Rs), shunt resistance (Rsh), and charge-carrier mobility ( μ ). It supports batch processing for multiple datasets and generates interactive plots for visual inspection of the results. The graphical interface allows users to upload datasets, configure analysis parameters, and visualize the fitted curves with key points marked (e.g., Jsc, Voc, MPP). Additional comments including restrictions and unusual features:

Though perovskites remain a vital component of the electronics industry and solar cell technology, the defects that occur in perovskite films due to uncontrollable crystallization and the fragility of ionic compounds remain serious limitations. The present study focused on synthesising a perovskite Cs0.1MA0.9PbI3 active layer with tailored configurations using transition metal sulphides (both pure and V-doped WS2 and MoS2) to enhance the device characteristics of perovskite solar cells (PSCs). By optimizing the organic-inorganic interface, the power conversion efficiency (PCE) of the optimised V-doped WS2-based PSC increased by 48% to reach an impressive 15.62%, representing a significant improvement from pure Cs0.1MA0.9PbI3. This enhanced output originates from the high photon absorption capability of V-doped WS2 and the efficient low-dimensional charge transport pathways, which together effectively increase the generation, separation, and collection of charge while minimizing recombination losses. In long-term stability testing, the optimized device retained 80% and 76% of its PCE after 1000 h under continuous illumination and at 70 °C, respectively. The proposed V-doped MS2- and WS2-based design offers reliable interfacial energy alignment and enriched charge transport, while also exhibiting great promise for scalable processing, positioning it as a useful candidate for next-generation energy conversion technologies.

Driven by global "dual carbon" goals, the transition toward clean and low-carbon energy is irreversible, with solar energy emerging as a core pillar of sustainable energy systems. Flexible perovskite solar cells (FPSCs) have emerged as a photovoltaic research frontier due to their lightweight nature, excellent flexibility, foldability, structural designability, and diverse applications. The power conversion efficiency (PCE) exceeds 26%, approaching that of crystalline silicon cells and demonstrating great commercial potential. However, insufficient mechanical stability remains the most critical and fundamental bottleneck for large-scale practical applications: repeated bending, stretching, and other dynamic mechanical stimuli easily cause perovskite active layer cracking, interfacial delamination, malfunction of the flexible charge transport layer, and electrode degradation, leading to irreversible performance decay. Although researchers have explored multiple strategies to enhance mechanical stability, most reports remain phenomenological, lack systematic comparison, and rarely address scalability or inherent limitations. This review comprehensively summarizes the research progress on FPSCs' mechanical stability, focusing on the intrinsic failure mechanisms, state-of-the-art optimization strategies, quantitative characterization methodologies, standardized evaluation systems, and large-area module performance. Moreover, this work discusses current challenges and future directions, aiming to provide theoretical and technical references for accelerating FPSCs' commercialization.

Predicting power conversion efficiency in donor-acceptor pairs for organic solar cells using machine learning ensemble models

Organometallic halide perovskites hold great promise as materials for high-performance flexible perovskite solar cells (f-PSCs). However, achieving uniform, highly crystalline, and mechanically robust perovskite films remains a critical challenge for f-PSCs. Here, a tandem dynamic bond-based monomer (ADM) was incorporated into a perovskite film, where it cross-links in situ to control nucleation and crystallization. This enables multi-modal passivation via Lewis-base coordination and hydrogen bonding between ADM and the perovskite lattice. The tandem dynamic bonds within the cross-linked network, preferentially residing at grain boundaries, endow the flexible perovskite films with an instantaneous self-curing capability under mild treating conditions (40°C for 30min). As a result, champion devices deliver a power conversion efficiency (PCE) of 27.12% (certified 26.80%) for small-area rigid PSCs and 20.00% for a flexible minimodule (10.24 cm2), while a large-area inverted perovskite submodule with an active area of 655.2 cm2 achieves a record-breaking PCE of 21.60% and a certified efficiency of 20.37%, demonstrating excellent scalability. Critically, the intrinsic self-healing capability underpins exceptional mechanical endurance, allowing the devices to maintain more than 91% of their original PCE after 10000 bending cycles.

This study employs advanced 3D opto‐electro‐thermal (OET) simulations based on the finite element method to analyze and optimize perovskite tandem solar cells (TSC) featuring CsPbI 3 /MASnI 3 active layers. The study includes a comprehensive physical analysis of the OET behavior within the device, providing deep insights into electromagnetic wave interactions, carrier dynamics, and heat management. The main challenge is enhancing bottom subcell (BS) performance by integrating a single wall carbon nanotube (SWCNT)/NiO core–shell as the hole transport layer (HTL). The reference TSC initially exhibits a power conversion efficiencies (PCE) of 19.55%. After thickness optimization of the active layers, the PCE increases to 22.88%, with balanced J sc and slightly reduced V oc . Subsequently, incorporation of the SWCNT/NiO core–shell HTL further enhances device performance, leading to a maximum PCE of 25.11% with improved thermal management in the BS. Comprehensive OET analysis shows reduced thermal losses, while useful output power in the BS increases from 14.13% to 20.28% of the incident power. Furthermore, parametric sensitivity analyses show that the SWCNT/NiO core–shell HTL maintains robust performance under realistic parameter variations, demonstrating that precise nanostructured HTL engineering enhances electrical efficiency, thermal stability, and the durability of perovskite TSCs.

Printed metal halide perovskite photovoltaics combine high device performance with low-cost manufacturing, which have become one of the most promising candidates for next-generation photovoltaic technologies. With the rapid development of printing methods for scalable film deposition, printed perovskite solar cells have already achieved a power conversion efficiency (PCE) exceeding 26%. However, the PCE of commercial-size perovskite solar modules remains near 21%, indicating that the key bottleneck is no longer the intrinsic optoelectronic potential of the absorber but the translation of precursor inks into uniform, scalable, and durable films. During the printing process, ink design governs precursor solvent coordination, intermediate-phase evolution, colloidal stability, rheology, crystallization kinetics, wet-film stability, and ultimately large-area film quality. This Review summarizes perovskite precursor inks from a solution chemistry to manufacturing perspective and discusses the influences of chemical composition, solvent selection, mixed-solvent interactions, solvent-perovskite intermediates, crystallization control, solvent extraction methods, and rheological regulation on the film morphology during the scalable printing process. We further highlight industrially relevant metrics that increasingly determine viable ink systems, including shelf life, ambient air tolerance, coating-speed window, defect suppression, reproducibility, solvent toxicity, and compatibility with module integration and encapsulation. By linking ink formulation to film formation, scalable deposition, and module performance, this Review provides direction for printable ink design and identifies the critical challenges that should be addressed to realize reproducible, low-waste, high-throughput, and durable printed perovskite solar modules.

Cs2AgBiBr6, a lead-free double perovskite, has garnered significant research interest due to its high stability, non-toxicity, and superior optoelectronic properties. Specifically, among the double perovskite solar cells (DPSCs), hydrogenated Cs2AgBiBr6-based solar cells exhibited the highest efficiency. However, unoptimized energy-band alignment with the charge-transport layers (CTLs) and unoptimized absorber thickness hinder the hydrogenated Cs2AgBiBr6-based DPSC from attaining its full photovoltaic (PV) performance. In this work, we design and optimize a lead-free, complete inorganic hydrogenated Cs2AgBiBr6-based DPSC using SCAPS-1D based numerical simulations. We explore various inorganic hole-transport layers (CuSCN, NiOx, CuGaO2, MoO3, CBTS) and electron-transport layers (SrTiO3, In2S3, Zn2SnO4, Cr2O3, ZnO0.3S0.7) to achieve ideal energy alignment in the DPSC heterostructure. To explore the full PV potential, we perform a step-by-step optimization of various parameters, including the absorber layer thickness and bulk defect density, the CTL materials, defect densities at the interfaces, the parasitic resistances, and the back contact material of the hydrogenated Cs2AgBiBr6-based DPSC. Results indicate that CBTS is the best hole-transport layer (HTL) when used with all electron-transport layers (ETLs) investigated in this work, resulting in power conversion efficiencies of 26.65%, 22.73%, 20.9%, 24.43%, and 23.38% with ZnO0.3S0.7, Cr2O3, Zn2SnO4, SrTiO3, and In2S3, respectively. Overall, this work provides an insightful strategy for further optimization and fabrication of high-performance hydrogenated Cs2AgBiBr6-based DPSCs.

A solution-shearing strategy was introduced to improve carbazole-based self-assembled monolayers (SAMs) in inverted perovskite solar cells. By improving anchoring density of SAM molecules and precursor wettability, this approach enhances crystallinity and buried-interface quality, enabling a power conversion efficiency (PCE) of 23.1% and a T89 of 2100 h under 1-sun illumination.

The interfacial defect challenge between perovskite and electron transport layer (ETL) in inverted perovskite solar cells have become a critical bottleneck for achieving concurrent high efficiency and stability in the process of industrialization. We developed a novel multifunctional integrated polymer semiconductor material P4N-Cl as an interface interlayer between perovskite and [6,6]-phenyl-C61-butyric acid methyl ester. Various functional groups including carbonyl group, Cl atom and sp2-N atom in the polymer backbone effectively passivate defects at the perovskite interface through a synergistic coordination mechanism and significantly suppress non-radiative recombination losses. Simultaneously, the robust interfacial binding at the heterointerface further optimizes the energy level alignment at the perovskite/ETL interface and enhances charge carrier dynamics. The inverted PSCs based on the P4N-Cl multifunctional layer achieved a champion efficiency of 26.20% and a high open-circuit voltage of 1.21V. The target devices retained 96.2% and 90.2% of their initial power conversion efficiency after 2016h aging in ambient air (40%-60% relative humidity) and 1500h maximum power point tracking at 65°C under 1-sun illumination in nitrogen, respectively. This "one-stop" design provides exciting research prospects for constructing a new generation of commercially viable perovskite solar cells with high efficiency and long-term operation stability of devices.

CsPbI3-xBrx carbon-based all-inorganic perovskite solar cells (C-IPSCs) are promising due to their thermal stability, low cost, and suitable bandgap for tandem applications, yet their performance is limited by energy losses caused by charged defects at the perovskite surface. Herein, we report a molecular engineering strategy to enhance defect passivation by regulating the electron-density distribution of pyridine derivatives. In 4-amino-6-chloropicolinic acid (ACA), the electron-donating -NH2 group enriches electron density at the passivation sites (pyridinic N and carboxyl O), strengthening coordination with undercoordinated Pb2+. The -NH2 group of ACA interacts with I- in the perovskite lattice via hydrogen bonding, suppressing ion migration and stabilizing the crystal lattice. Furthermore, ACA adsorption improves energy-level alignment at the interface, facilitating charge extraction. As a result, ACA-treated C-IPSCs achieve a champion power conversion efficiency of 15.84% with an open-circuit voltage of 1.19 V, significantly outperforming the control devices (13.11%, 1.10 V), with enhanced operational stability.

The photovoltaic performance and stability of all-inorganic perovskites are critically compromised by halide vacancy defects and concomitant ion migration, both arising from their intrinsically soft lattice and mixed ionic-electronic character. To simultaneously address both issues, we introduce sodium 2,3-dimercapto-1-propanesulfonate (DPS), a sulfonated thiol molecule that acts as a multifunctional chelating clamp. Unlike conventional monodentate passivators, DPS employs a bidentate chelation strategy: its two thiol groups coordinatively bind to undercoordinated Pb2+ sites, forming a stable five-membered ring. The flexible three-carbon linker enables conformational adaptation to heterogeneous grain-boundary microenvironments, while the sulfonate group provides electrostatic anchoring and spatial orientation, guiding the thiol moieties toward targeted defect sites. Moreover, DPS retards the crystallization kinetics during film annealing, resulting in enlarged grains, reduced residual strain, and enhanced film homogeneity. This synergistic integration of molecular adaptability, chelate-based defect passivation, and crystallization regulation yields CsPbI3-xBrx perovskite films with lower trap density, prolonged carrier lifetime, and favorable energy alignment. Consequently, solar cells incorporating DPS achieve a champion power conversion efficiency of 22.28%, among the highest for all-inorganic perovskite devices, alongside substantially enhanced operational and environmental stability. The strategy underscores the potential of tailored molecular design for enabling efficient and stable perovskite photovoltaics with straightforward processability.

Power conversion efficiency (PCE) is limited by the high density of defects and poor energy level alignment of the SnO2/perovskite (PVK) buried interface in perovskite solar cells (PSCs). Herein, a synergistic molecular interface engineering strategy is designed by using an ionic liquid, 1-dodecyl-3-methylimidazolium bis(trifluoromethanesulfonyl) imide salt (DMIMTFSI) to modify this critical interface. The strong electron-withdrawing TFSI- anion induces a downward shift of the conduction band of SnO2, thereby optimizing energy level alignment and facilitating electron extraction. Meanwhile, the DMIM+ cation passivates interfacial defects through robust chemical interactions with Pb2+ and I- ions. Furthermore, the long alkyl chain of DMIMTFSI templates the formation of an ordered porous PbI2 morphology, which improves the crystallinity of the overlying PVK film. The DMIMTFSI modification reduces the trap-state density by 31.86%, prolongs the carrier lifetime by 39.42%, and increases the built-in potential from 0.95 to 1.02 V. Therefore, the DMIMTFSI-modified device achieves a PCE of 24.14%, significantly outperforming the pristine device of 22.34%. The unencapsulated modified device retained 87% of its initial PCE after being stored for 1000 h under ambient conditions, demonstrating excellent environmental stability. This work provides a viable multifunctional interface engineering pathway toward high-performance and stable PSCs.

All-inorganic CsPbI3 perovskite quantum dots (PQDs) have attracted increasing attention for next-generation photovoltaics owing to their outstanding optoelectronic properties. However, surface defect states─primarily induced by dynamic ligand detachment─severely deteriorate device performance. Herein, a thiophene-assisted solution-phase ligand exchange strategy is developed to fabricate all-inorganic CsPbI3 PQD films with significantly reduced structural defects. The incorporation of 2-Thiophenacetamide (TPT) strengthens interdot electronic coupling, leading to PQD films with improved energetic homogeneity. Density functional theory calculations reveal that TPT exhibits stronger binding energy on PQD surfaces, favoring robust defect compensation and enhanced film stability. Compared with conventionally processed PQD solar cells, the TPT-treated devices demonstrate an increase in power conversion efficiency from 13.7% to 15.1%. This study provides mechanistic insights into the role of thiophene-based ligands in modulating PQD surface chemistry and establishes an effective molecular engineering strategy for achieving high-performance PQD photovoltaics.

The crystallization kinetics of all-inorganic perovskites critically influence the photovoltaic performance. Here, we introduce formamidinium acetate (FAAC) as a multifunctional additive to promote the conversion of DMAPbI3 and Cs4PbI6 intermediates into high-quality black-phase γ-CsPbI3 thin films. FAAC reduces the formation energy of the Cs4PbI6 intermediate, enabling its early formation during initial heating. Concurrently, FA+ cations rapidly intercalate into the DMAPbI3 lattice, forming a mixed (FA, DMA)Pb(I, AC)3 phase that facilitates complete cation exchange between DMA+ and Cs+ and accelerates DMAI removal. This synergistic effect effectively reduces residual DMA+ and structural defects. The optimized FAAC-based CsPbI3 perovskite solar cells (PSCs) achieve a power conversion efficiency (PCE) of 21.84%. Furthermore, the unencapsulated devices exhibit excellent operational stability, retaining 90% of their initial efficiency after 500 h under ambient conditions and 88.7% after 120 h of thermal aging at 85 °C.

Additive engineering has shown great potential in modulating crystallization kinetics and reducing defects in quasi-2D perovskite films. However, most studies have primarily focused on the types of functional groups, while the influence of their spatial configuration remains largely overlooked. Here, we systematically investigate the impact of functional group configuration on quasi-2D perovskite solar cells using an isomeric molecular pair, cytosine and iso-cytosine, as a model system. Despite sharing identical functional groups, their distinct spatial configurations lead to different charge distributions and interactions with the perovskite components. Consequently, cytosine exhibits stronger and more delocalized interactions that promote favorable nucleation and crystallization, yielding more ordered film structures, whereas iso-cytosine shows comparatively weaker and more localized interactions. As a result, cytosine-based devices achieve a champion power conversion efficiency of 22.4% and demonstrate excellent thermal stability, with over 80% of the initial performance retained after 3600 h of thermal aging at 60 °C.

Building-integrated photovoltaics (BIPVs) are promising for sustainable urban energy systems but remain constrained by coupled trade-offs among aesthetics, power output, thermal management, and cost. Conventional pigment- or dye-based coloring often reduces power conversion efficiency (PCE) and durability, whereas many structurally colored photovoltaic strategies rely on complex, difficult-to-scale nanostructures. Here, we report a scalable colored photovoltaic strategy based on color-selective polymer multilayer films (PMF-C) derived from a PEN/PMMA platform compatible with continuous coextrusion and layer multiplication. PMF-C generates vivid structural coloration through a selective high-reflection stopband in the visible range while maintaining high transmission over the remaining photovoltaic-relevant spectrum. This spectral selectivity enables color generation and passive thermal regulation by reducing solar heat gain. Integrated with an infrared-emissive EVA encapsulation architecture, PMF-GPV achieves an operating-temperature reduction of up to ∼8.65 °C while retaining ∼74% of the baseline PCE. Beyond experimental demonstration, we establish a data-driven opto-thermo-electrical framework that predicts color, efficiency, and operating temperature prior to fabrication across a broad PMF-C material and structural design space. Parametric sweeps and Pareto analysis identify refractive-index combinations for efficiency-priority, temperature-priority, and balanced designs; notably, under an idealized uniform-thickness design, the PEN/PMMA pair is predicted to retain 86.9% of the reference-cell PCE while reducing the operating temperature by 5.17 K. A machine-learning-assisted inverse-design workflow rapidly maps target colors to feasible PMF-C structural parameters. This work provides both a scalable material platform and a predictive design framework for colored BIPVs with jointly engineered appearance, efficiency, and passive thermal-management performance.

Self-assembled monolayers (SAMs) have become indispensable hole-selective contacts for high-efficiency inverted perovskite solar cells (PSCs). However, the intrinsically acidic head groups of conventional SAMs lead to interfacial inhomogeneity, limited charge transfer, and poor operational stability. Here, we introduce a family of alkali metal-based phosphonate salts (2PACz-M) through targeted head-group functionalization of the benchmark [2-(9H-carbazol-9-yl)ethyl]phosphonic acid (2PACz) SAM, achieving a chemically neutralized and electronically delocalized interface. The ionic phosphonate moiety enhances π-electron conjugation, improves energy-level alignment, and strengthens chemical coordination with metal oxide electrodes, resulting in homogeneous and stable surface coverage. Moreover, when combined with [4-(3,6-dimethyl-9H-carbazol-9-yl)butyl]phosphonic acid (Me-4PACz), the mixed-SAM interface exhibits a synergistic effect that facilitates efficient hole extraction, suppresses non-radiative recombination, and reinforces environmental robustness. This interfacial engineering enables 1.55 eV PSCs to achieve a champion power conversion efficiency (PCE) of 26.88% with a fill factor (FF) of 86.57%, alongside a 23.32% PCE for a 29.7 cm2 module. The SAM synergy proves universal across perovskites of varied bandgaps, yielding two-terminal (2T) all-perovskite tandem solar cells with an enhanced PCE of 29.05%.

Dye-sensitized solar cells (DSSCs) are a promising class of photovoltaic devices owing to their low-cost fabrication and tunable optoelectronic properties. In this study, a novel quinoline-based fluorescent heterocyclic dye was designed and synthesized by incorporating electron-rich heterocycles and a cyano group to promote intramolecular charge transfer (ICT). The target compound was obtained in 62% yield and fully characterized using spectroscopic techniques (¹H NMR, ¹³C NMR, FT-IR, MS, and elemental analysis). The dye exhibits strong visible absorption (λabs = 405nm), high molar extinction coefficient (ε = 89,000 M- 1 cm- 1), and significant fluorescence emission (λem = 495nm) with a quantum yield of ΦF = 0.69 in methanol. Electrochemical studies revealed a reversible oxidation process, allowing the estimation of the HOMO (- 4.47eV) and LUMO (- 1.58eV) energy levels, which are compatible with electron injection into TiO2. When applied as a sensitizer in DSSCs, the dye delivered a power conversion efficiency (PCE) of 5.50 ± 0.18%, with Jsc = 13.9 ± 0.25mA cm- 2, Voc = 0.55 ± 0.01V, and FF = 72 ± 1.5, under AM 1.5G illumination. Electrochemical impedance spectroscopy indicated efficient charge transport and reduced charge recombination. Density functional theory (DFT) calculations supported the experimental findings, confirming the spatial separation of frontier orbitals and the ICT character. Moreover, TD-DFT studies showed excellent agreement with the experimental absorption data and confirmed the strong ICT nature of the electronic transitions in dye 5. These results suggest that quinoline-based heterocyclic systems are promising building blocks for the development of organic sensitizers for DSSC applications.