Screen printing, a technology that deposits films in a dotted line connection, plays a pivotal role in advancing the transition of perovskite solar cells (PSCs) from laboratory research to large-scale industrial production for its simple operation and great material conservation. However, the manipulation of perovskite inks remains challenging during screen printing, as the underlying dynamic mechanisms are affected by various factors such as viscosity, solid content, thixotropy, drying time, and rheology, which call for in-depth investigation. Previous research also reveals certain limitations in the devices, including incomplete contact between the perovskite precursor solution and the scaffold, as well as the coffee ring effect. This review provides a comprehensive summary of the application of screen printing in the preparation of charge transport layers, perovskite active layers, and electrodes, which present challenges faced in the field of printed mesoporous PSCs, flexible PSCs, perovskite/c-Si tandem cells, and perovskite solar modules. Furthermore, this review summarizes the overarching trends and presents the emerging insights from the latest research. Finally, it is demonstrated that screen printing exhibits substantial potential for the low-cost fabrication of PSCs, especially when integrated with complementary technologies such as roll-to-roll manufacturing, automated robotic mesh deposition technique, and other relevant processes.

Numerous interfacial materials have been explored for efficient perovskite solar cells (PSCs). The identification of optimal candidates from the vast chemical space remains a difficult and costly task. Artificial intelligence (AI)-assisted materials screening has emerged as a convenient route to benefit and promote the pace of PSC research. Here, we propose a two-step cascade screening strategy that integrates a contrastive learning-based graph neural network (CLGNN) with a gradient boosting decision tree regressor (GBDTR) to balance high-throughput and predictive accuracy. Among them, CLGNN is a graph contrastive learning model trained on large-scale unlabeled molecular graph topologies, whereas GBDTR is a supervised regression model trained on a manually curated and labeled database. Using CLGNN, we screened one million molecules on a graphics processing unit (GPU) and shortlisted 128 candidates within 10 min. This step substantially reduced the number of molecules requiring subsequent density functional theory (DFT) calculations and experimental validation. We then developed and evaluated multiple regression models based on multidimensional physicochemical descriptors to accurately predict device performance. Two effective buried-interface modifiers, 4,4'-iminodibenzoic acid (4,4'-IDA) and 4,4'-biphenyldicarboxylic acid (4,4'-BA), were selected, which delivered a high-power conversion efficiency of 26.10% with an open-circuit voltage (VOC) of 1.184 V and a fill factor (FF) of 86.05% using antisolvent-free processing. This work exemplifies an efficient route for scalable and rapid exploration of new materials for PSCs.

A review on latest developments of materials used in perovskite solar cells: An emerging technology

Self-assembled monolayers (SAMs) serve as critical hole-transporting components at the buried interfaces of high-performance inverted perovskite solar cells (PSCs). Herein, comprehensive classical molecular dynamics (MD) simulations were performed to elucidate the intricate non-covalent interactions governing the co-assembly of symmetric and asymmetric SAM configurations. Our molecular insights reveal that the asymmetric SAMs possess a pronounced dipole moment that promotes robust interfacial hydrogen bonding while simultaneously mitigating homo molecular π-π packing. Crucially, blending symmetric and asymmetric SAMs further decouples the π-π interactions, thereby synergistically boosting anchoring stability and maximizing surface coverage. Overall, these findings demonstrate that precise manipulation of weak non-covalent interactions within SAM networks represents a potent and generalizable paradigm for optimizing interfacial properties in advanced optoelectronics.

Engineering electron transport layer (ETL) interface is critical for high-efficiency and long-term stability in inverted perovskite solar cells (PSCs), yet co-assembled hybrid interlayer are rarely explored for this upper interface. This work integrates 4-aminobenzoate acid hydrochloride (4AA) with a dibenzo-18-crown-6 (DB18C6) to construct a hybrid interlayer at ETL interface. The 4AA molecules intercalate into DB18C6 aggregates, homogenizing the monolayer and boosting surface coverage (from 0.57 to 0.79) and strengthening the interfacial dipole moment (from 2 to 7 Debye). This interlayer provides dual passivation, in which the ─NH3 + and ─COOH groups of 4AA neutralize ionic defects, while DB18C6 optimizes perovskite crystallinity and energy level alignment. Therefore, modified devices achieve an efficiency of 26.33% (exceeding 22.92% of the control) with high open-circuit voltage (VOC) of 1.167 V and fill factor (FF) of 86.05% (compared to 1.130 V and 80.38% of the control). More importantly, the co-assembled hybrid interlayer serves as a barrier against environmental and ionic degradation. The unencapsulated device demonstrates outstanding operational stability, retaining 93.2% of initial efficiency after 1000 h of maximum power point tracking. This work demonstrates a co-assembly strategy to address efficiency and stability challenges at ETL interface, paving a reliable path toward high-performance and stable inverted PSCs.

Regulation of charge transfer and photophysical properties of porphyrin-based hole transport materials by functional group substitution: DFT and TD-DFT investigations.

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.

Tailored self-assembled hole-transporting materials (SA-HTMs) have been shown to be an effective approach to enhance the performance of inverted perovskite solar cells (PSCs). Based on a π-conjugation engineering strategy, we use Ph-4PACz as the molecular backbone and design three novel SA-HTMs (PACNT, PACDC, and PACFT) by introducing naphthyl, acenaphthyl, and anthryl groups, respectively. By combining density functional theory (DFT), time-dependent DFT (TD-DFT), and molecular dynamics (MD) simulations, the effects of conjugated extension on molecular optoelectronic properties, hole transport, and interfacial behavior were systematically investigated. Theoretical results indicate that the introduction of conjugated groups significantly enhances the molecular dipole moment (reaching 3.18 D for PACFT), optimizes energy level alignment, and increases the magnitude of interfacial adsorption energy (-2.11 eV for PACFT). PACFT exhibits the lowest hole reorganization energy (0.163 eV) and the highest hole mobility (1.74 × 10-1 cm2 V-1 s-1), representing an improvement of four orders of magnitude compared to Ph-4PACz, while effectively passivating surface defects on the perovskite. This work demonstrates that extending π-conjugation is an effective strategy for synergistically enhancing the hole transport capability and interfacial stability of SA-HTMs.

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.

Dual regulation via coordination bonds and halogen bonds for high-efficiency and stable FAPbBr3 perovskite solar cells

Additive engineering for defect passivation in high-efficiency wide-bandgap perovskite solar cells

DFT insights into optoelectronic response and SCAPS-1D investigation of photovoltaic properties of Rb2AuSbCl6 double perovskite solar cells with optimized hole transport layers.

Rapid digital spray coating of interface passivation layer under ambient conditions for enhancing Voc of carbon-based perovskite solar cells

Unraveling perovskite solar cell degradation via interfacial surface recombination and ion migration by analytical and drift–diffusion modeling

Design and optimization of highly efficient and lead-free Cs2TeI6-based double perovskite solar cells: Insights from DFT and SCAPS-1D

Interface engineering via Z-L-Val-OH for performance enhancement in inverted perovskite solar cells

N,N-dimethyl-2-aminosulfonyl nicotinamide additive engineering for high-performance wide-bandgap perovskite solar cells

Over 19% efficiency in 1.79 eV wide-bandgap perovskite solar cells via synergistic P-F-PEA+ and chloride anion passivation

Model-guided design of local contact passivation for high-efficiency perovskite solar cells

Synergistic pathways for heavy-metal remediation towards sustainable clean-water systems using coordination-engineered MXene–perovskite hybrids