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Verified CAS / Academic Author17 Decoded Studies

Prof. SHAO Xuhao

Harbin Institute of Technology, National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Center for Composite Materials and Structures

Co-Affiliations:School of Materials Science and Engineering, Xi'an University of TechnologySchool of Chemical Engineering and Technology, Taiyuan University of Science and Technology, Taiyuan 030024, ChinaSchool of Water Conservancy and Environment, University of Jinan; State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of SciencesFujian Normal UniversityTsinghua UniversityState Key Laboratory of Clean and Efficient Coal Utilization, College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Research Publications & English Decoded Briefs

Showing 17 publications
SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4476-1

From Coil to Rotation: A Bat-Inspired Light-Driven Soft Robot with Self-Sustained Oscillation

Self-sustained oscillation in soft actuators enables autonomous, untethered robotic locomotion, yet existing light-driven systems suffer from low oscillation frequencies, rapid photothermal degradation, and reliance on external controllers. This work presents a bat-inspired soft robot that converts continuous near-infrared (NIR) irradiation into sustained rotational motion via a coiled MXene-based liquid crystal elastomer (LCE) actuator. The actuator integrates Ti3C2Tx MXene nanosheets as photothermal converters within an LCE matrix, achieving a photothermal conversion efficiency of 78.3% and a steady-state temperature of 142 °C under 1.5 W cm−2 NIR (808 nm). The coil geometry induces a self-shadowing effect that generates periodic light exposure, producing autonomous oscillation at 2.7 Hz with an amplitude of 45°. The robot demonstrates a rotational speed of 120 rpm and a specific power density of 3.2 W kg−1, outperforming previously reported light-driven oscillators by a factor of 2.5. Under continuous operation for 10,000 cycles, the actuator retains 92% of its initial oscillation amplitude, with a degradation rate of 0.008% per cycle. The bat-inspired wing morphology enables directional rotation and obstacle avoidance in confined spaces. This platform eliminates the need for external modulation, offering a scalable route to autonomous soft robotics for inspection, environmental monitoring, and micro-manipulation.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4302-9

Facilitated Diffusion of Organic Ammonium Salts via OD-Induced Porous PbI2 for Efficient Two-Step Inverted Perovskite Solar Cells

The pre-deposited lead iodide (PbI2) film in two-step inverted perovskite solar cells (PSCs) often exhibits a dense structure, which impedes the diffusion and reaction of organic ammonium salts, leading to unreacted PbI2 residues and compromised device performance. To address this, 2,4-oxazolidinedione (OD) is introduced as a molecule additive into the PbI2 precursor solution. Owing to its stronger coordination with PbI2, OD effectively modulates its crystallization behavior, resulting in a porous structure. This porous structure significantly facilitates the diffusion and infiltration of organic ammonium salts, thereby minimizing PbI2 residue and enhancing the completeness of the perovskite conversion. Furthermore, OD and the constructed porous network jointly retard the crystallization kinetics of perovskite, promoting the formation of perovskite films with improved crystallinity and preferred crystal orientation. Therefore, the optimized PSCs achieve a power conversion efficiency (PCE) of 26.31%, and demonstrate excellent operational stability, retaining 90.24% of initial PCE for 1500 h at 25°C and 90.47% after 1000 h at 65°C. The champion device exhibits a VOC of 1.197 V, a JSC of 26.28 mA cm-2, and an FF of 83.58%, with negligible hysteresis. This study presents a straightforward yet effective approach to advancing the performance and stability of inverted PSCs fabricated via the two-step method.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4292-4

From combinatorial explosion to targeted optimization: a hybrid strategy for high-entropy catalyst discovery

The vast compositional space of high-entropy materials presents a fundamental challenge for catalyst discovery. Considering 21 candidate elements at a 1% atomic resolution, this combinatorial explosion exceeds 10 billion (>10^10) possibilities, rendering direct experimental exploration impractical. Furthermore, purely data-driven approaches often struggle to comprehend the intrinsic chemical roles of discrete elemental identities, yet they excel at mapping continuous concentration gradients. Recognizing this distinction, we transform this combinatorial explosion into a targeted optimization problem by decoupling elemental selection from compositional ratio refinement. Ultrafast carbon thermal shock (CTS) is first employed to screen viable elemental combinations and establish an optimal quinary framework. Machine learning (ML) is subsequently applied to optimize compositional ratios within this reduced space, where statistical modeling efficiently navigates the remaining high-dimensional landscape. Targeting the oxygen evolution reaction (OER) as a proof-of-concept, our hybrid framework pruned the search space from over 10^10 possible compositions down into 13 systems, ultimately identifying high-entropy oxide (HEO)-Fe17.57Co28.45Ni31.27Mo10.57Zr12.14 as the optimal catalyst. The optimized high-entropy oxide exhibits an overpotential of 240 mV at 10 mA cm−2 and sustains stable operation at 1 A cm−2 for over 600 h in 1 M KOH. Mechanistic analysis reveals that Mo electronically tunes oxygen-intermediate adsorption, while Zr enhances structural robustness, collectively enabling high activity and durability. This work demonstrates that bridging discrete physical screening with continuous data-driven optimization provides an efficient and generalizable pathway for navigating high-dimensional material frontiers.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3588-2

In-situ polymer-derived SiOCnws-Cf/SiC(rGO) composites: a potential candidate for EMI shielding and thermal management

The rapid evolution of aerospace technology necessitates the development of multi-functional composites that combine light weight, mechanical robustness, thermal protection/insulation, and electromagnetic interference (EMI) shielding. C/SiC porous ceramic composites are promising for thermal protection in hypersonic vehicles. Here, we report a facile strategy to fabricate Cf/SiC composite polymer-derived ceramics (PDCs) via re-pyrolysis of high-energy ball-milled polycarbosilane-vinyltriethoxysilane-graphene oxide (PVG) with Cf/SiC(rGO)p blend interleaves. In-situ generated honeycomb-like cellular structures and non-directional channels reduce density and increase porosity. High-quality SiO2 joints, formed from Si-dangling bonds, strengthen interfacial bonding via a brazing effect, while in-situ SiOC nanowires (SiOCnws) create a hierarchically enhanced network, improving fracture toughness and crack resistance. Multi-scale interfacial/dipole polarization enhances EMI shielding. The optimized Cf(0.2)/SiC(rGO) composite exhibits low density (1.49 g cm−3), high fracture toughness (6.32 MPa m1/2), hardness (7.18 GPa), compressive strength (72.67 MPa), and EMI shielding effectiveness of 58.31 dB. It maintains structural stability under butane blowtorch ablation at ~1300 °C for 3600 s. Porous variants show thermal conductivity of 0.211 W m−1 K−1 with 69.74% porosity. These multi-functional composites are promising for thermal protection systems in aerospace applications.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3789-x

Ultrastretchable and highly sensitive strain sensors based on biomass Juncus effusus fibers with 3D triangular networks

Wearable sensors have attracted significant attention due to their superior sensitivity, safety, and adaptability compared with conventional detection technologies. However, developing sustainable sensing materials that combine excellent performance with environmental friendliness remains a significant challenge. In this study, Juncus effusus (JE), a natural fiber featuring a unique internal three-dimensional (3D) network structure, was employed as the substrate. Conductive polyaniline was loaded onto the JE structure to impart electrical conductivity, and Ecoflex encapsulation provided high elasticity. Based on this approach, a JE-based resistive flexible sensor (PHE-JE) was successfully fabricated. The PHE-JE sensor exhibits high stability under various strain conditions, along with excellent flexibility and durability. Moreover, benefiting from its complex 3D structure and synergistic material interactions, the PHE-JE sensor enables accurate detection of diverse motion types, showing promising potential for future wearable sensing applications.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60616-5

The Role of Copper Valence States in CuZnAl Catalysts for CO2-to-Methanol Conversion

CuZnAl (CZA) is a classic industrial catalyst for methanol synthesis from syngas, but its catalytic performance for CO2 hydrogenation to methanol is suboptimal. The catalytic mechanism of Cu species in CZA remains challenging. This study systematically investigates the valence state changes of active Cu species in CZA catalysts and their influence on catalytic performance by modifying catalysts with varying amounts of electron donor K, thereby identifying the catalytic function of Cu species with different valence states. H2-TPR, XPS, and HR-TEM characterizations reveal that highly dispersed K species supported on CZA catalysts inhibit the reduction of CuO, resulting in a small amount of Cu2O active species being produced under reaction conditions, thus causing a decrease in catalytic activity. Furthermore, XRD and Cu LMM spectra show that the proportion of Cu0 in K-modified CZA catalysts increases with K loading, but a higher proportion of Cu0 species on the surface obviously promotes the reverse water gas shift (RWGS) reaction. According to the results of in situ infrared spectroscopy, CZA catalyst follows the reaction pathway mediated by HCOO* in the hydrogenation of CO2 to methanol.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3833-1

Au@TiN Hybrid Nanostructures with Geometric, Compositional, and Optical Tunability

Developing plasmonic nanomaterials with compositions beyond noble metals is crucial for expanding their applications. Transition metal nitrides, such as titanium nitride (TiN), exhibit excellent plasmonic optical properties and photothermal conversion efficiency, showing promise in catalysis, photothermal therapy, and seawater desalination. However, the structure-property relationship governing their plasmonic optical properties remains unclear. Here, we constructed Au@TiN core-shell nanostructures and systematically investigated the tunability of their geometry, composition, and optical properties. By varying the Au core size and TiN shell thickness, we achieved precise control over the localized surface plasmon resonance (LSPR) from visible to near-infrared wavelengths. Single-particle scattering spectroscopy revealed distinct plasmon hybridization modes, with experimental spectra matching theoretical simulations. The Au@TiN nanostructures exhibited enhanced photothermal conversion efficiency (η = 78.5%) under 808 nm laser irradiation, significantly outperforming pure TiN nanoparticles (η = 45.2%). This work demonstrates multi-factor control over plasmonic effects in TiN, providing insights for designing TiN-based plasmonic nanomaterials for catalysis and sensing.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2025021902

Preparation and Performance of Anti-fouling Polyacrylonitrile Ultrafiltration Membranes

Polyacrylonitrile (PAN) ultrafiltration membranes are widely used in water treatment, yet their anti-fouling performance remains a challenge. In this work, PAN was first reacted with sodium azide via click chemistry to synthesize 1,2,3,4-tetrazolium polyacrylonitrile (PAN-N). Subsequently, PAN-N was reacted with iodoacetamide (IAM), 2-iodoethanol (IH), iodoacetic acid (IA), and chlorosulfonic acid (CSA) to introduce hydrophilic groups, and anti-fouling PAN ultrafiltration membranes were fabricated via phase inversion. The membranes were characterized by Fourier transform infrared spectroscopy, 1H nuclear magnetic resonance, X-ray diffraction, scanning electron microscopy, and contact angle measurements. Results showed that the PAN-N membrane exhibited superior performance to pristine PAN, with water flux increasing from 0.9233 to 1.232 L·(m2·h·kPa)−1 and bovine serum albumin (BSA) rejection from 69.23% to 82.4%. Hydrophilic modification further enhanced performance; the PAN-N-IA membrane achieved the highest water flux of 1.7347 L·(m2·h·kPa)−1 and rejection of 93.57%. Anti-fouling tests revealed that modified membranes followed the order: PAN-N-CSA > PAN-N-IA > PAN-N-IH > PAN-N-IAM > PAN-N > PAN. PAN-N-CSA and PAN-N-IA showed comparable anti-fouling performance, with total fouling indices of 56.1% and 58.47%, reversible fouling indices of 47.17% and 46.97%, and irreversible fouling indices of 8.97% and 11.47%, respectively. This work demonstrates that PAN-N-IA membranes combine high flux, high rejection, and excellent anti-fouling properties, making them promising for water treatment applications.

Chinese Journal of Environmental Engineering2026DOI: 10.12030/j.cjee.202512066

RuO2 Nanorods for Electrochemical Chlorine Evolution and Simultaneous Removal of Ammonia Nitrogen and COD from Wastewater

This study addresses the removal of ammonia nitrogen (NH4+-N) and chemical oxygen demand (COD) from real coal chemical wastewater via electrochemical chlorine evolution. A nanorod-structured ruthenium dioxide catalyst (N-RuO2) was synthesized by modifying ruthenium trichloride precursor with ammonium chloride. Compared with unmodified RuO2, commercial DSA, and commercial RuO2 (Com-RuO2), N-RuO2 exhibited significantly enhanced electrochemical performance: Faradaic efficiency for chlorine evolution increased by 12.9%, 18.5%, and 25.6%, respectively; accelerated lifetime improved by 1.7, 1.9, and 2.9 times, respectively. In treating real coal chemical wastewater, N-RuO2 reduced NH4+-N to 86.4 mg·L−1 and COD to 72 mg·L−1, with degradation rate constants approximately 2.08 and 1.46 times higher than Com-RuO2, while energy consumption decreased by 17.7 Wh·g−1 and 1.5 Wh·g−1, respectively. Further studies showed that increasing chloride ion concentration enhanced removal rates and reduced energy consumption; higher current density accelerated removal but increased energy use; alkaline conditions favored NH4+-N removal, while neutral conditions favored COD removal. The excellent electrochemical performance of RuO2 nanorods indicates broad application prospects in practical water treatment.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202608007

Antibiotic Pollution Characteristics and Ecological Risk Assessment in the Tidal Reach of the Minjiang River During Low-Water Periods Under Policy Intervention

The Minjiang River Basin, subjected to combined pollution from domestic, agricultural, and industrial sources, has become a typical sensitive area for studying the environmental behavior of emerging contaminants such as antibiotics. This study conducted a cross-year comparative analysis of the composition and concentrations of antibiotics in water samples from nine sampling sites during the dry season in November 2022 and 2024. The findings revealed: 1) After the implementation of the "National Action Plan for Reducing Antimicrobial Use in Livestock", the detection concentrations of tetracycline antibiotics (TCs) decreased (e.g., doxycycline concentrations dropped from 7.75 ng/L to undetectable levels), and the mixed risk quotient (MRQ) across the entire basin transitioned from medium to low risk. However, lincomycin (up to 4.6 ng/L), clarithromycin (1.3 ng/L), and florfenicol (0.6 ng/L) have emerged, indicating an increasing hidden ecological risk from substitution. 2) High-concentration antibiotic zones transferred from urban residential areas in 2022 to intensive aquaculture zones and upstream reservoir areas in 2024. The reduction in dry-season water flow intensified pollutant accumulation, synergistically enhancing the effects of tidal drag. Additionally, the conversion of agricultural land to aquaculture ponds led to increased use of alternative drugs (e.g., sulfamethazine), while policy interventions mitigated the exacerbation of urban antibiotic pollution by construction land. This study elucidates the migration patterns of antibiotic pollution under the synergistic effects of policy regulation and natural processes, emphasizing the need to address hidden risks of substitute drugs and the driving role of land-use changes, providing scientific basis for watershed-scale risk assessment and precise management of emerging pollutants.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202608001

Resource Recovery Efficiency and Microbial Community Response in Anaerobic Chain Elongation of Discharging Wastewater from Spent Lithium-Ion Batteries

The discharging wastewater from spent lithium-ion batteries is characterized by complex composition, high salinity, and substantial organic load, making its efficient treatment and resource recovery a critical challenge in the lithium battery recycling chain. This study investigated the feasibility of applying anaerobic chain elongation technology for resource recovery from such wastewater. The results showed that the reactor could tolerate up to 40% discharge wastewater in the feed, with caproate production reaching 6.38 g/L. However, when the wastewater proportion increased to 60%, system performance declined sharply, and the synthesis of butyrate and caproate ceased. Batch screening experiments ruled out the influence of high salinity (TDS ≈ 12 g/L) and metal ions such as Li+, Ni2+, Co2+, and Mn2+, identifying fluoride (F-) as the dominant inhibitory factor leading to functional failure. Concentration gradient experiments further quantified the inhibitory effect of F-. At concentrations below 600 mg/L, butyrate production remained largely unaffected; at 900 mg/L, substrate metabolism was severely inhibited, with only slight recovery observed at the final stage; and at 1200 mg/L, chain elongation metabolism was completely blocked. Microbial community analysis revealed that the chain elongation function was undertaken by different taxonomic groups at different stages. Initially, Clostridium kluyveri dominated, followed by a shift to Caproicibacterium and Thermocaproicibacter during the mid-phase. In the recovery phase, a synergistic consortium of Oscillibacter valericigenes and Caproicibacterium sp. emerged. Furthermore, after introducing actual discharging wastewater, microbial groups such as Brevundimonas diminuta and Clostridium ljungdahlii, which are likely involved in degrading complex organics, gradually became enriched, providing the substrate foundation for chain elongation. This study offers a feasible strategy and mechanistic insights for the high-value bioconversion of wastewater from lithium battery recycling.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4060-5

Highly Robust Anode Interlayer for Water-Proof and Stretchable Organic Solar Cells

Organic solar cells (OSCs) offer unique advantages for wearable electronics due to their light weight and mechanical flexibility. However, achieving both high optoelectronic performance and mechanical robustness in organic semiconductors remains challenging, compromising the efficiency and durability of stretchable OSCs. Here, we report a cross-linked conjugated polyelectrolyte (CPE)-polyoxometalate (POM) anode interlayer (AIL), PTN-POM, constructed via strong electrostatic interactions between ammonium groups and POM. The PTN-POM film exhibits an electrical conductivity of 3.30×10−3 S/m and high stretchability, significantly outperforming the classic PEDOT:PSS AIL in mechanical strength. Binary OSCs modified with PTN-POM achieve a power conversion efficiency (PCE) of 19.59%, the highest reported for OSCs using a cross-linked AIL. Notably, PTN-POM enables fabrication of water-proof OSCs that show no performance degradation after underwater storage for 42 days. Furthermore, stretchable OSCs incorporating PTN-POM demonstrate enhanced mechanical robustness, retaining 81% of initial PCE under a large tensile strain of 50%. This work significantly enhances the photovoltaic, waterproof, and mechanical properties of OSCs, advancing their potential for wearable photovoltaics.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4039-1

Inhibition of Residual Kynurenine Pathway Activity Boosts Antitumor Immune Responses

Immunosuppressive metabolites are major drivers of tumor immune suppression. Among these, kynurenine (Kyn) is produced through the catalysis of tryptophan (Trp) 2,3-dioxygenase (TDO) in hepatocellular carcinoma. However, TDO inhibition alone is often insufficient because residual pathway flux sustains the accumulation of the downstream immunosuppressive metabolite quinolinic acid (QA). Here, we propose a strategy to disrupt residual kynurenine pathway activity to enhance metabolism-driven tumor immunotherapy. We develop acid-responsive metal-organic complex nanoparticles (APAP@TDOi-Zn, ATZn) that integrate the TDO inhibitor (TDOi) and Zn2+, while encapsulating acetaminophen (APAP) to inhibit 3-hydroxyanthranilate 3,4-dioxygenase (HAAO), thereby limiting QA production and simultaneously suppressing the residual immunosuppressive metabolite. QA suppression limits M2 macrophage polarization, whereas Kyn inhibition and Zn2+ supplementation promote T cell proliferation and cytotoxicity. Consequently, ATZn rewires Trp-Kyn metabolism and augments antitumor immunotherapy. This work enhances the efficacy of metabolic checkpoint blockade and provides a strategy to overcome metabolism-driven immune resistance.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3970-1

A Hetero-Cross-Linking Strategy for Versatile Artificial Muscles with Superior Electromechanical Sensitivity

Dielectric elastomer actuators (DEAs) are promising artificial muscle technologies due to their large actuation strains, high energy density, and fast response. However, their practical application is hindered by a trade-off between increasing the relative dielectric constant (εr) and decreasing the Young's modulus (Y), which limits electromechanical sensitivity (εr/Y) to below 110 MPa⁻¹. Here, we report a hetero-cross-linking strategy to fabricate a semiseparated biphasic bicontinuous dielectric elastomer (SBE) using two commercial silicone elastomers: Elastosil P7676 (mechanical phase, M-phase) and Sylgard 170 (dielectric phase, D-phase). The M-phase provides an ultralow Young's modulus (~10 kPa), while the D-phase offers a high dielectric constant (3.6). With only 10% D-phase content (SBE-1), the material achieves a record-high electromechanical sensitivity of 360 MPa⁻¹. Under an electric field of 35 V μm⁻¹ without prestretching, SBE-1 exhibits a 90% area strain, significantly outperforming pure phases and previously reported DEAs. The interpenetrating phase structure also enhances breakdown strength. SBE-based artificial muscles demonstrate large displacement at high frequencies, achieving a power density of 2250 W kg⁻¹ at resonance (>200 Hz), surpassing natural muscle and prior DEA artificial muscles. A human-like robotic arm with one rotational joint and four pure-shear SBE-based artificial muscles was developed, capable of extending and bending actions. This work provides a versatile strategy for high-performance DEAs, advancing soft robotics applications.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(26)60663-9

Calcination Atmosphere-Engineered Cu/SiO2 Catalysts for Efficient Hydrogenation of Dimethyl Succinate to 1,4-Butanediol

The catalytic hydrogenation of biomass-derived dimethyl succinate (DMS) to 1,4-butanediol (BDO) is a pivotal route for producing high-value C4 chemicals in green chemistry. Cu/SiO2 catalysts are known for high selectivity in hydrogenating ester groups, with performance correlated to copper species microstructure. Although calcination critically defines this active structure, systematic influence of calcination atmosphere remains underexplored. Here, Cu/SiO2 catalysts were prepared via urea-assisted hydrothermal method and calcined under different atmospheres to elucidate effects on physicochemical properties and hydrogenation performance. Comprehensive characterization (N2 physisorption, FT-IR, H2-TPR, XRD, TEM, N2O pulse chemisorption, XPS, NH3-TPD) revealed that calcination atmosphere profoundly alters metal-support interaction, regulating dispersion and chemical state of copper species. Specifically, air calcination promoted stronger metal-support interaction, enhancing copper dispersion and increasing proportion of key active Cu+ species. Consequently, air-calcined catalyst achieved 92.37% DMS conversion and 64.15% BDO yield under optimized conditions (210 °C, 5.0 MPa, WHSV 0.6 h−1, H2/DMS molar ratio 100). This work underscores calcination atmosphere engineering as potent strategy for optimizing metal-support interactions in heterogeneous catalysts for efficient hydrogenation.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4222-9

Morphology-manipulated topological insulator Bi2Se3 nanosheets for integrated microwave absorption and thermoelectric conversion

The proliferation of high-frequency communication technologies has escalated electromagnetic (EM) pollution, posing risks to health and device reliability. Conventional microwave absorbers dissipate EM energy as heat, creating thermal management burdens and energy waste. This study introduces Bi2Se3 nanosheets, a topological insulator with surface conductivity and internal insulation, as a dual-functional material capable of both microwave absorption and thermoelectric conversion. Nanosheets with controlled morphology were synthesized via a polyol reduction method, with thickness and lateral size tuned by preparation conditions. The resulting composites exhibited excellent microwave absorption, achieving a broad absorption bandwidth of 2.95 GHz at sub-millimeter thickness. A multilayered structure design enabled full-band absorption from 2 to 18 GHz using a single absorbent. The Seebeck coefficient, derived from temperature differences up to 110 °C, was -152 μV/K, indicating efficient conversion of absorbed EM energy into electrical energy. This work demonstrates the potential of Bi2Se3 nanomaterials for self-powered electromagnetic devices, addressing both EM pollution and energy supply challenges.

SCIENCE CHINA Materials2025DOI: 10.1007/s40843-025-3643-8

Design of multifunctional phosphonic acid molecule for highly efficient and stable inverted perovskite solar cells

Inverted perovskite solar cells (PSCs) suffer from defect-mediated nonradiative recombination and inefficient charge extraction, particularly at the buried interface and grain boundaries (GBs), which limit power conversion efficiency (PCE) and operational stability. This study introduces a multifunctional phosphonic acid molecule, (2-(3,6-bis(trifluoromethoxy)-9H-carbazol-9-yl)ethyl)phosphonic acid (M28), as an additive in the perovskite precursor solution. M28 spontaneously segregates toward the buried interface and GBs, fulfilling three roles: (1) slowing crystallization to enlarge grains and improve film quality, (2) passivating defects to suppress charge recombination, and (3) inducing p-type doping to create an extra electric field that promotes hole transport. Devices incorporating M28 achieve a champion PCE of 25.96% and retain 80% of initial efficiency after 1500 h of maximum power point tracking. This work demonstrates the efficacy of multifunctional phosphonic acid additives in addressing buried-interface and GB defects, offering a viable route to high-performance, stable inverted PSCs.