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Verified CAS / Academic Author19 Decoded Studies

Prof. Chaoyang Huang

Central South University

Co-Affiliations:Fuzhou UniversitySchool of Aerospace Engineering, Beijing Institute of TechnologyState Key Laboratory of Bioelectronics, School of Biological Science and Medical Engineering, Southeast University

Research Publications & English Decoded Briefs

Showing 19 publications
SCIENCE CHINA Materials2026DOI: 10.1007/s40843-026-4448-y

Zero-Dimensional Hybrid Zinc Halides with Bright Self-Trapped Exciton Emission for Switchable Encryption and Decryption

Zero-dimensional (0D) hybrid metal halides are promising for optoelectronic displays, bioimaging, and anti-counterfeiting due to strong exciton localization and self-trapped exciton (STE) emission. However, low-toxicity, biocompatible zinc halides with blue emission remain scarce, hindered by structural isolation of [ZnBr4]2− tetrahedra, electron-phonon coupling, lattice distortion, and nonradiative relaxation. Here, we synthesize MPAZnBr4 (MPA = N-(3-aminopropyl) morpholine), a 0D zinc bromide halide. Single-crystal X-ray diffraction reveals a monoclinic P21/c space group with a = 6.65190 Å, b = 16.11210 Å, c = 13.79640 Å, β = 94.5700°, Z = 4, and a calculated density of 2.394 g/cm3. The isolated [ZnBr4]2− tetrahedra are hydrogen-bonded to MPA cations, with the shortest Br···Br contact of 4.76 Å indicating weak inter-cluster electronic coupling. Upon photoexcitation, MPAZnBr4 exhibits bright blue emission centered at 450 nm with a full width at half maximum of 135 nm. Wavelength-dependent emission mapping confirms a single radiative pathway, while temperature-dependent photoluminescence identifies triplet STE emission with a thermal quenching activation energy of 55 meV. The extensive hydrogen-bonding network imparts remarkable structural stability, showing negligible photoluminescence decay under prolonged excitation or storage. As a proof-of-concept, we demonstrate switchable and rewritable information encryption and decryption, enabling complex luminescent patterns. These findings provide a strategy for constructing highly stable, low-toxicity blue-emissive Zn-based 0D metal halides for advanced photonic and information-security applications.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3648-2

Transient Energy Storage Devices for Implantable Medical Electronics

Transient energy storage devices represent an emerging class of biodegradable power systems that provide temporary energy for implantable medical electronics before safely degrading in vivo. From early transient primary batteries to contemporary rechargeable batteries integrated with wireless charging systems, these devices have evolved to enable stable prolonged power supply. Through rational transient design and structural engineering, they achieve desirable electrochemical performance, tunable degradation rates, and mechanical compatibility with soft, irregular, and dynamic biological tissues. This work provides a critical review of state-of-the-art transient energy storage devices, including transient primary batteries, transient secondary batteries, and transient supercapacitors, with emphasis on their electrodes, electrolytes, encapsulation materials, fabrication processes, and applications. We critically analyze material selection strategies, transient design principles, and architecture design for various transient batteries and capacitors. Finally, we discuss existing challenges and outline future directions to guide the clinical translation of biodegradable power solutions for biomedical implants.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3610-7

Dual-confinement of reconstructed covalent organic framework for enhanced CO2 electrolysis in acid

Electrochemical CO2 reduction reaction (CO2RR) offers an attractive route to produce value-added multicarbon (C2+) products, yet suffers from competing hydrogen evolution and monocarbon production. Here, we propose a dual-confinement effect on CO2 reactant and *CO intermediate, induced by tuning the pore configuration of reconstructed covalent organic frameworks (RC-COFs). The highly crystalline microporous RC-COF-1, when coated on a Cu electrode, enhances local CO2 concentration and restricts CO diffusion, thereby promoting C-C coupling. In acidic electrolyte, the RC-COF-1@Cu electrode achieves a maximum C2+ Faradaic efficiency (FE) of 67.0% at 500 mA cm−2, while maintaining a total carbon product FE above 90% across a broad current density range (100–500 mA cm−2). Experimental and theoretical analyses confirm that the ordered micropores of RC-COF-1 modulate reactant adsorption and intermediate diffusion, leading to improved C2+ selectivity. This work underscores the critical role of COF pore architecture in microenvironment engineering for heterogeneous catalysis.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3671-0

Golgi-Targeted Clay Nanoregulators with Spatiotemporal Thermal Confinement and Cascade-Amplified Antigen Delivery for Tumor Therapy

Photothermal therapy (PTT) is a non-invasive tumor treatment that offers controllability, non-drug resistance, and precise ablation, yet its efficacy is limited by uncontrolled heat diffusion and weak immune responses, often leading to metastasis. Here, we report a chondroitin sulfate-modified Prussian blue-montmorillonite immunoregulator (PM@CS) that integrates tumor cell adhesion and Golgi targeting to confine photothermal damage at the organelle level. PM@CS accumulates on the Golgi apparatus, reducing heat transfer distance and enhancing photothermal ablation. This targeted hyperthermia disrupts post-translational modification and secretion of metastasis-associated proteins, with GOLPH3 and GOLM1 expression reduced by 63.4% and 70.3%, respectively. Furthermore, PM@CS promotes dendritic cell maturation (3.3-fold increase in CD80+ and CD86+ populations) and enhances antigen-specific CD4+ and CD8+ T cell proliferation, attributed to the immunoadjuvant properties of montmorillonite. Notably, PM@CS upregulates voltage-gated calcium channels (CaV) and enhances Ca2+ influx, activating calcium signaling cascades that amplify immunotherapy. This synergistic approach inhibits primary tumor growth and lung metastasis, offering a promising strategy for cancer treatment.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3777-0

Mechanically and Chemically Recyclable Polyurethane-Based Optically Clear Adhesive with On-Demand Adhesion/Deadhesion

Optically clear adhesives (OCAs) are critical for next-generation optoelectronic systems, yet their end-of-life management remains a sustainability challenge. Here, we report a debondable and robust polyurethane (PU)-based OCA that integrates both mechanical and chemical recyclability. The PU-based OCA exhibits high optical transparency (>90% transmittance from visible to near-infrared), strong adhesion to glass and polymeric substrates (bonding strength up to 5.0 MPa), and thermally sensitive H-bonding interactions that enable on-demand deadhesion at elevated temperatures. This capability facilitates non-destructive detachment of functional assemblies, promoting component reuse and material recycling. The adhesive demonstrates excellent mechanical properties, including ductility and strength, and outperforms several commercial optical adhesives in key performance metrics. Its straightforward synthesis and industrial scalability make it a promising solution for advancing circular economy principles in optoelectronic device manufacturing. The work addresses critical bottlenecks in balancing mechanical performance, adhesion/detachment, and recyclability, offering a transformative approach to sustainable advanced manufacturing.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60607-4

Methanation Performance of Biomass Gasification Syngas over Alkali-Modified Ni/Al2O3 Monolithic Catalysts

The methanation of biomass gasification syngas (H2/CO = 3:1) was investigated over Ni/Al2O3 monolithic catalysts supported on cordierite, with a nominal Ni loading of 15 wt%. Catalysts were modified by treatment with 10% NaOH solution for 1 h and 2 h. Physicochemical properties were characterized by BET, TEM, H2-TPR, XRD, CO2-TPD, and TG. Results showed that the 2 h modification (15%Ni/Al2O3-2h) increased specific surface area, enhanced catalytic activity, and increased alkaline site density compared to the unmodified catalyst. Under optimized conditions (H2/CO volume ratio 3:1, space velocity 10000 mL/(g·h), temperature 400 °C), the 15%Ni/Al2O3-2h catalyst achieved a CO conversion of 97% and CH4 selectivity of 100%. Stability tests over 2 h showed that the CO conversion remained stable at approximately 98%, indicating excellent catalytic stability. The study demonstrates that alkali modification with 10% NaOH for 2 h significantly improves both the methanation performance and stability of Ni/Al2O3 monolithic catalysts, offering a promising route for synthetic natural gas production from biomass.

Journal of Environmental Engineering Technology2026DOI: 10.13205/j.hjgc.202604025

A Multi-Pollutant Time-Series Prediction Model Based on Long Short-Term Memory Networks

To meet the minute-level early-warning requirements for odor and multi-pollutant emissions at waste treatment facilities, this study proposed a multivariate short-term time-series prediction framework applicable to multi-tier scenarios covering source and boundary points (i.e., workshops and plant boundaries). Based on continuous online monitoring data with a 5-second resolution, a long short-term memory (LSTM) model using a sliding-window and recursive multi-step prediction strategy was constructed to jointly model odor concentration (OU) and pollutants including VOCs, NH3, H2S, and CH3SH (mg/m³). An evaluation protocol aligned with environmental supervision practice was established, incorporating mean absolute error (MAE), root mean square error (RMSE), goodness-of-fit (R²), skill scores (SS) relative to a persistence baseline, and threshold-based error stratification to characterize uncertainty during peak emission periods. The results showed that at workshop monitoring sites with relatively stable operating conditions, VOCs, NH3, H2S, and CH3SH exhibited a high goodness of fit and low prediction errors. In contrast, at boundary sites affected by plume arrival delays and diffusion-dilution non-stationarity, OU and VOCs displayed significantly amplified errors during peak episodes, and the skill score advantage over the baseline became unstable at certain sites. Stratified analysis consistently revealed that non-peak periods outperformed peak periods, indicating that event-driven fluctuations were the main sources of error. Accordingly, this study suggested incorporating exogenous variables such as wind speed and direction, ventilation and gate access control, and operational rhythms, along with peak-sensitive loss functions, into the model to enhance its capacity to characterize and provide early warnings for transient emission pulses. Overall, this study established a reusable methodological baseline and evaluation paradigm for minute-scale multi-pollutant prediction, providing quantitative support for the operational management and source-to-boundary coordinated control of waste treatment facilities.

The Chinese Journal of Process Engineering2026DOI: 10.12034/j.issn.1009-606X.225184

A Review on Energy-Saving and Consumption-Reducing Technologies for Thermal Power Units Based on Economic Benefit Evaluation

Thermal power units have long dominated China's energy structure due to the low cost of coal and their role in ensuring grid stability. However, under the dual pressures of climate change and national carbon peaking/neutrality goals, the environmental impact of their 'three wastes' has become critical, necessitating energy-saving retrofits. This review systematically examines mainstream energy-saving technologies for thermal power units, including boiler combustion optimization, heating surface cleaning, turbine flow path upgrades, waste heat recovery and cascade utilization, and cold-end system optimization. Using coal consumption rate as the core economic index, the study integrates case studies and operational data from typical domestic and international units to evaluate the latest progress, practical effects, advantages, and limitations of each technology. Results indicate that these technologies significantly improve energy efficiency and reduce pollution. For instance, boiler combustion optimization based on support vector machines and neural networks enhances thermal efficiency and reduces NOx emissions. Turbine flow path modifications, from full three-dimensional CFD optimization to advanced blades and combined steam seals, yield notable gains in cylinder efficiency and heat rate reduction. Low-temperature economizers reduce coal consumption and auxiliary power/water use in dust removal and desulfurization systems. Heat pump applications include absorption, compression, and hybrid types. In cold-end optimization, data-driven predictive maintenance and real-time performance tuning of condensers achieve nearly 50% energy savings in circulating water pumps and an average coal consumption reduction of 2-3 g/(kW·h). Despite these advances, gaps remain in multi-objective optimization robustness, intelligent diagnosis, and advanced materials. Future research should focus on deep reinforcement learning for adaptive control, sensor networks for real-time diagnostics and predictive maintenance, and high-temperature corrosion-resistant materials for heat exchangers, while balancing initial investment and maintenance costs.

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/s40843-025-3742-5

Function block combination in light-driven cholesteric liquid crystal elastomer actuator

Nematic liquid crystal elastomers (NLCEs) exhibit excellent mechanical properties and diverse deformation modes, while cholesteric liquid crystal elastomers (CLCEs) as photonic crystals (PCs) possess superior optical performance and intelligent response characteristics. Combining these two elastomers into a monolithic material is a challenging yet promising endeavor. Here, we designed and synthesized a new diselenide-bonded molecule (DSeAc), whose lower bond energy between selenium atoms endows it with excellent bond exchange ability. Consequently, two LCE matrices containing DSeAc molecules can achieve seamless bonding under mild conditions via dynamic diselenide bond exchange. By integrating a CLCE film and an NLCE actuator into a monolithic film, we enable the integration of two functional components, whose functional characteristics can be tailored as required. This function block combination strategy offers a promising pathway for developing smart materials with complex functions, showing great potential in information storage, anti-counterfeiting, and biomimetics.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(25)60618-9

Advances in Catalytic Pyrolysis of Lignin toward Aromatic Hydrocarbon Production

Aromatic hydrocarbons, essential chemical feedstocks for fuels, synthetic fibers, and pharmaceuticals, are predominantly derived from petroleum refining. The catalytic conversion of lignin, a major lignocellulosic component, offers a renewable route to these chemicals. This review systematically examines the influence of pyrolysis methods, catalysts, and reaction conditions on the catalytic pyrolysis of lignin to aromatic hydrocarbons. Key parameters include catalyst acidity and pore structure, which govern selectivity and yield. Reaction temperature, catalyst-to-lignin ratio, and residence time critically affect product distribution. The review outlines catalytic mechanisms, such as deoxygenation, cracking, and aromatization, and highlights the role of zeolite catalysts, particularly HZSM-5, in enhancing monocyclic aromatic hydrocarbon yields. Metal modification (e.g., Fe, Ni, Ga) and pretreatment strategies (e.g., torrefaction) are discussed for improving efficiency. Challenges remain in catalyst deactivation due to coking and the complexity of lignin structure. Future research directions include developing robust catalysts, optimizing reactor designs, and integrating processes for industrial viability. This review provides theoretical and technological guidance for advancing lignin-to-aromatics conversion.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3963-5

Review on in-situ active modulation technology in metal additive manufacturing processes

Metal additive manufacturing (MAM) enables integrated one-piece fabrication of parts, high material utilization efficiency, and unparalleled design freedom. However, problems such as low production efficiency, difficulties in ensuring quality stability and defect control limit the large-scale industrial application of AM. In-situ active modulation for AM enables dynamic regulation of parts during the fabrication process, thereby enhancing the quality of the final fabricated parts without introducing extra processing steps. In-situ active regulation enables direct intervention during defect nucleation, providing better effectiveness than post-printing repairs while avoiding performance degradation risks associated with post-processing. Based on the difference of core factors directly affected during regulation, in-situ active regulation is categorized into the following. (1) Process and path parameter optimization, where regulation directly impacts manufacturing-related procedural rules. It is the simplest method of control and the preferred approach, with widespread attention focused on its effects on microstructure and mechanical properties. (2) Laser beam shaping, where regulation directly influences the energy carrier morphology. To address issues such as edge over-melting and localized energy deficiency caused by non-uniform energy distribution, laser beam shaping should be employed. (3) Additional physical field modulation achieved by superimposing supplementary physical fields. When optimal process and path parameters still fail to obtain the desired microstructure and mechanical properties, additional physical field control may be considered. Meanwhile, this work summarized the effects of different additional physical fields on the mechanical properties of various metallic base materials. The future trends of in-situ modulation in additive manufacturing are also discussed.

Chinese Journal of Environmental Engineering2026DOI: 10.12030/j.cjee.202510060

Removal Efficiency of Emerging Contaminants in Wastewater Treatment Plant Effluent by Gravel-Based Constructed Wetlands

Wastewater treatment plant (WWTP) effluent is a significant pathway for emerging contaminants (ECs) to enter natural water bodies. This study investigated the removal of ECs by two field-scale gravel-based constructed wetlands: a horizontal subsurface flow constructed wetland (QL-CW) and a surface flow constructed wetland (BL-CW), both treating actual WWTP effluent. The influence of operation mode and wetland plant type on EC removal was examined. Using liquid chromatography-mass spectrometry, principal component analysis, and ecological risk assessment, the removal efficiencies and mechanisms for various ECs were explored. In QL-CW, biodegradation was more pronounced, particularly via ammonia-oxidizing bacteria co-metabolism, favoring ECs with benzyl, secondary amine, secondary amide, tertiary amide, halogenated, and carboxyl functional groups. In BL-CW, electrostatic attraction and hydrophobic interactions were more significant, with plant and root-microorganism uptake and adsorption playing key roles. Surface flow mode achieved significantly higher removal of antibiotics (45.3% vs. 34.1%) compared to horizontal subsurface flow, while no significant differences were observed for non-antibiotic pharmaceuticals (66.6% vs. 64.4%) and pesticides (49.8% vs. 34.2%). Planting Cyperus alternifolius (windmill grass) was more beneficial for antibiotic removal (43.6% vs. 30.1%) than planting Ipomoea aquatica (water spinach). The wetlands effectively reduced the ecological risks of most ECs to marginal levels. This study provides insights into the deep treatment of ECs in WWTP effluent by constructed wetlands.

Environmental Chemistry2026DOI: 10.7524/j.issn.0254-6108.2025040102

Performance and Mechanism of Calcium Peroxide for Fluoride Removal and Site Energy Distribution

Calcium peroxide (CaO2) with a rich porous structure was synthesized via chemical precipitation for efficient fluoride removal from aqueous solutions. The adsorbent was characterized by SEM, BET, LPSA, and XRD, revealing a mesoporous material with a total pore volume of 0.51 cm3·g−1. Batch experiments investigated the effects of adsorbent dosage, initial fluoride concentration, reaction time, pH, and coexisting anions. Adsorption kinetics followed a fractal-like pseudo-first-order model, with intraparticle diffusion as the rate-limiting step. Equilibrium data were well described by the Sips isotherm, predicting a maximum adsorption capacity of 479.8 mg·g−1. Site energy distribution analysis indicated a normal distribution with an average energy of 13.36 kJ·mol−1. Mechanistic studies using FTIR and XPS revealed that fluoride removal proceeds via surface precipitation, ligand exchange, and electrostatic attraction. The high density of active sites contributes to the exceptional defluoridation performance, positioning CaO2 as a promising adsorbent for fluoride-contaminated water treatment.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-3892-2

Atomically dispersed Pt species anchored on Al3+-doped SrTiO3 for photocatalytic overall water splitting

Single-atom co-catalysts on semiconductor substrates offer a cost-efficient route to enhance photocatalytic performance with minimal precious metal loading. However, precise tuning of local coordination environments and construction of efficient single-atom co-catalysts remain challenging for overall water splitting. Here, we employ an icing-assisted photochemical reduction strategy to anchor atomically dispersed Pt species as hydrogen evolution co-catalysts on Al3+-doped SrTiO3 (Pt SA-STO). The optimized Pt SA-STO exhibits remarkable activity, with hydrogen and oxygen evolution rates of 13.62 and 6.71 mmol h−1 g−1, respectively, and a turnover frequency (TOF) of 2114.5 h−1. We pioneer the use of nuclear magnetic resonance (NMR) spectroscopy to quantitatively track the temporal evolution of Pt4+ to Pt2+ under continuous irradiation during the icing-assisted photoreduction. Advanced characterizations and theoretical calculations confirm that single-atom Pt co-catalysts facilitate directional transfer and extraction of photogenerated charge carriers, effectively suppressing surface recombination. This work provides insights into designing novel single-atom co-catalysts by deepening understanding of electronic configurations and active sites in photocatalytic overall water splitting.

SCIENCE CHINA Materials2026DOI: 10.1007/s40843-025-4030-y

All-Optically Controlled Positive and Negative Photoresponses for Artificial Visual Adaptation and Protection

In the era of artificial intelligence, efficient perception and processing of massive visual information demand advanced machine vision systems. Inspired by human visual adaptation, various optoelectronic devices have been developed, yet most rely on external gate voltages or complex circuits for dynamic sensitivity modulation. This work demonstrates an all-optically controlled biomimetic sensor based on a one-dimensional ZnO/MAPbBr3 heterojunction, achieving both positive and negative photoconductivity effects. By modulating oxygen vacancy states with ultraviolet light, the competition between intrinsic photoconduction and trap-mediated carrier capture is regulated, enabling dynamic control of visible-light photoresponse within a single device. This tunable behavior mimics scotopic adaptation (photopigment regeneration under weak illumination), photopic adaptation (photopigment bleaching in bright environments), and eyelid-like self-protection against intense light. The device operates without external gate bias or cascaded circuits, offering a promising strategy for next-generation intelligent biomimetic sensors in machine vision.

Journal of Fuel Chemistry and Technology2026DOI: 10.1016/S1872-5813(26)60717-7

Hydrothermal Liquefaction of Alkaline Lignin with In Situ Hydrogen Supply from Formic Acid

Alkali lignin, a high-volume byproduct from pulp and paper manufacturing and biomass refining, is a promising feedstock for aromatic hydrocarbon production in liquid fuels due to its high energy density and abundant aromatic moieties. However, its highly cross-linked polymeric structure hinders efficient valorization. This work investigates catalytic conversion of alkali lignin into bio-oil under in situ H2 supply from formic acid. A series of Ni-Mo/h-BN bimetallic catalysts with varied metal ratios were synthesized by impregnation and characterized by XPS, XRD, and other techniques. The effects of reaction parameters on H2 production via aqueous-phase reforming (APR) of formic acid were evaluated. Optimal H2 yield was achieved at a formic acid-to-water molar ratio of 1:10 and a Ni/Mo atomic ratio of 3:1. H2 yield increased monotonically with temperature from 220 to 280 °C, reaching a maximum of 38.48 mmol. Subsequently, influences of reaction temperature and residence time on bio-oil production were examined. The highest heavy bio-oil yield (18.93%) and maximum relative content of aromatic hydrocarbons (13.81%) were both achieved at 280 °C. Prolonged reaction time reduced heavy bio-oil yield and aromatic hydrocarbon abundance while favoring furan derivatives. This work demonstrates good synergy between in situ hydrogen generation from formic acid and lignin hydrogenation in the temperature range 240–280 °C.

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.

SCIENCE CHINA Materials2025DOI: 10.1007/s40843-025-3680-8

Two-dimensional graphene-like BeO sheet: a promising deep-ultraviolet nonlinear optical material with strong and highly tunable second harmonic generation

Two-dimensional (2D) materials with ultrawide band gaps and strong, tunable second-harmonic generation (SHG) coefficients are critical for miniaturized deep-ultraviolet (DUV) nonlinear optical (NLO) devices. Despite extensive experimental synthesis of 2D materials, none have satisfied DUV NLO requirements. Here, an experimentally available graphene-like BeO monolayer composed solely of NLO-active [BeO3] units is identified as an excellent 2D DUV NLO material via first-principles calculations. It exhibits an ultrawide band gap of 6.86 eV and a strong SHG coefficient χ22(2)(2D) = 6.81 Å pm/V. Through stacking, strain, and twist engineering, numerous 2D BeO sheets are predicted, and their flexible structural characteristics enable tunable NLO properties. Remarkably, extremely stress-sensitive out-of-plane χ15(2)(2D) and χ33(2)(2D) (with an exceptional 30% change) and robust in-plane χ22(2)(2D) against large strains are achieved together in AC- and ACE-stacked BeO sheets under in-plane biaxial strain, exhibiting emergent phenomena uniquely not observed in other known 2D NLO materials. These results establish 2D BeO systems as a new option for 2D DUV NLO materials.