The Zr/O/W Schottky-type thermal field emission cathode is a key component in advanced electron beam instrumentation, with its unique interfacial emission mechanism remaining a focus of research in cathode technology. Traditional understanding attributes the decrease of work function at the cathode tip to a monolayer adsorption of Zr-O dipoles on the W(100) facet, with the electropositive orientation directed outward, perpendicular to the surface. This study successfully fabricats a high-performance Zr/O/W Schottky-type thermal field emission cathode that exhibits exceptional emission characteristics, including a current density of 2.5×10<sup>4</sup> A/cm<sup>2</sup> and operational stability exceeding 8000 h. Comprehensive microstructural characterization of the activated emission zone is performed utilizing energy-dispersive X-ray spectroscopy (EDS) and Auger electron spectroscopy (AES), thereby precisely determining elemental distribution profiles across both surface and subsurface regions. The results reveal that during cathode preparation, the zirconia coating diffuses in the form of Zr-O complexes within the tungsten matrix, forming nanoscale enrichment zones specifically on the W(100) facet. Under operational conditions combining elevated temperature (1700–1800 K) and high electric field (>10<sup>7</sup> V/m), the W(100) surface develops not an adsorbed Zr-O dipole monolayer, but a nanoscale Zr/O/W<sub>(100)</sub> composite oxide structure. This multilayer structure consists of three coherently integrated components: 1) an oxygen-enriched diffusion layer beneath the W(100) interface, 2) the crystalline W(100) substrate, and 3) an overlying Zr-O thin film with multiatomic-layer thickness. First-principles calculations simulating the dynamic evolution of the W(100) emission interface during thermal treatment corroborate the experimental findings. The computed work function of the cathode emission surface decreases significantly from 5.02 eV (characteristic of nano-WO<sub>3</sub>) to 2.85 eV, showing excellent agreement with experimental measurements. When the emission interface becomes unbalanced due to external perturbations, the continuous diffusion of the zirconia coating toward the tip region, combined with the diffusion of Zr-O complexes from the subsurface of the W(100) crystal plane to the interface, enables autonomous replenishment of surface-active sites. This dynamic process effectively maintains a stable low-work-function emission surface. Both theoretical and experimental evidence consistently demonstrate that the Zr/O/W<sub>(100)</sub> oxide film serves as the fundamental material basis for the exceptional emission current density, remarkable stability, and extended operational lifetime of Zr/O/W cathodes.

Ag→NiO electron cascade-driven cocatalysts enable efficient photocatalytic ammonia-to-hydrogen conversion.

Electrolyte-mediated Cu+/Cu0 ratio control in Cu/graphene catalysts for divergent CO2 electroreduction pathways.

Correction for ‘Work function modulated water-soluble anode interlayer with copper-ion doping for precise signal detection in organic photodiodes’ by Min Soo Kim et al. , J. Mater. Chem. C , 2025, 13 , 15603–15614, https://doi.org/10.1039/D5TC01630D.

Theoretical and experimental determination of work function of HfIrxBy compounds

Boron-substituted FePc (B-FePc) was firstly reported as a cathode electrocatalyst for high performance and durable brine seawater batteries.

Effect of the surface structure and atomic termination on the surface dipole and work function of La3Te4

Abstract This study investigates the effect of Ce/Gd co‐doping on the work function and thermionic emission properties of lanthanum hexaboride (LaB 6 ). Density functional theory calculations demonstrate that the Ce/Gd co‐doping effectively reduces the work function of LaB 6 , with the value decreasing from 2.11 eV for the LaB 6 (100) surface to 2.09 eV for the La 0.5 Ce 0.25 Gd 0.25 B 6 (100) surface. Using spark plasma sintering, Ce/Gd co‐doped LaB 6 bulks with a CsCl‐type single‐phase substitutional solid solution structure were fabricated, achieving relative densities exceeding 96.2%. The dense SPSed specimens exhibit no noticeable texture, comparable average grain size, and a homogeneous distribution of rare‐earth metal cations. The H v value of 21.2 ± 0.54 GPa for La 0.5 Ce 0.25 Gd 0.25 B 6 is higher than that of 18.5 ± 0.60 GPa for LaB 6 , which can be ascribed to the solid solution strengthening effect induced by Ce/Gd co‐doping; however, the Ce/Gd co‐doping is incapable of improving fracture toughness. Ultraviolet photoelectron spectroscopy analysis further confirms that the work function of Ce/Gd co‐doped LaB 6 (2.58 eV for La 0.5 Ce 0.25 Gd 0.25 B 6 ) is lower than that of pure LaB 6 (2.68 eV). Importantly, under identical operating conditions, the dense La 0.5 Ce 0.25 Gd 0.25 B 6 bulk demonstrates higher thermionic emission current densities than LaB 6 , highlighting its promising potential as a high‐performance thermionic cathode material.

ABSTRACT Adsorption on a solid surface is a significant chemical process in the fields of gas sensors, solid catalysts, hydrogen storage materials, and ion batteries. Here, we develop a high‐throughput computing package, termed as gas sensors and catalysts automatically screening package (GASCAP), to accelerate the evaluation of adsorption on solid surfaces using integrated computational materials engineering. The aims of GASCAP are to detect unequal adsorption sites, construct coadsorption structures, analyze adsorption energies, calculate work functions, and clarify charge interaction in high‐throughput ways. The regulation of CO adsorption on the Pt (111) surface is used as a benchmark to demonstrate the effectiveness of GASCAP. Additionally, the GASCAP is interfaced with the machine learning interatomic potentials (MILP), to accelerate the adsorption energy computations. The calculated results reveal that the MILP can effectively accelerate the adsorption energy screening at 220 times when the calculation accuracy is reliable. To expand the application, a database is built with 5914 adsorbates and substrates. Considering the fast development of high‐throughput calculations, the GASCAP will be a promising simulation platform for the future development in solid surface science.

Sneak current refers to leakage currents in RRAM crossbar arrays without selector devices, disrupting the accuracy of weighted sum operations in neuromorphic systems, leading to performance degradation and increased power consumption. This study presents a bilayer RRAM structure with a selector layer designed to suppress sneak current in neuromorphic synapse arrays. By utilizing a TiO2/HfO2 bilayer structure, it is demonstrated that increasing the thickness of TiO2 and the work function of the top electrode effectively suppresses current under reverse bias compared to single-layer devices. The bilayer structure achieves rectification levels of 10 to 30 times higher than the single-layer configuration, while increasing the work function of the top electrode yields rectification improvements ranging from 10 to 40 times. This approach enhances the accuracy of synaptic weighted sum operations.

Graphene, the bandgapless 2D crystal, uniquely combines metal-like conductivity with an electrostatically tunable Fermi level-an ability that conventional metals lack. Here, we exploit this semimetallic property to realize a vacuum edge emitter whose current can be directly modulated through work function control rather than relying on vacuum-channel field reshaping. We demonstrate a graphene edge-emitter nanoscale vacuum transistor with an off-channel gate, enabling spatial separation of emission and control fields and achieving current saturation and low-voltage modulation across a 500nm vacuum gap. This architecture minimizes interception and leakage while offering a structurally simple and scalable means of accessing direct Fermi-level modulation at the emission site. The device shows stable Fowler-Nordheim tunneling from 10 to 300K, with gate-tunable emission onset and saturation current. Using small-signal parameters extracted entirely from measured I-V data, we further illustrate, through numerical analysis, that the demonstrated device characteristics are consistent with amplification behavior when placed in canonical circuit topologies. More broadly, the direct work-function modulation strategy provides a general pathway for precise control of vacuum electron emission, with potential relevance for RF, cryogenic, and radiation-resilient electronic systems.

Developing highly active and durable cathode catalysts using minimal use of noble metal remains a grand challenge for proton exchange membrane water electrolyzer. Herein we design a Pt-based sub-nanometric catalysts featuring coexisting single atoms and atomic clusters anchored on sulfur-doped carbon. This dual-active-site architecture enables independent optimization of active hydrogen (H*) formation and subsequent recombination kinetics, thus breaking the limitation of Sabatier principle. Specially, by introducing a secondary transition metal such as Mn, the interfacial charge distribution and work function of Pt clusters is regulated, promoting both H* formation and migration. Meanwhile, the neighboring electron-deficient Pt single atoms facilitate H* recombination kinetics. The catalyst with 3.6 wt% Pt loading achieves a recorded mass activity of 14.48 A mg-1 at 15mV, exceeding commercial 40wt% Pt/C by 41-fold. When integrated into an electrolyzer, the catalyst demonstrates exceptional activity and stability with only 10% Pt loading relative to commercial benchmark, representing a critical advancement toward practical green hydrogen production. Also, the direct evidences of H* formation, migration and recombination process are confirmed by operando experiments and theoretical calculations for the first time, which offers new concept for decoupling of HER reaction and rational design of catalysts.

Traditional radio frequency (RF) electronics rely on discrete devices, such as diodes, transistors, capacitors, and antennas capable of operating in the GHz frequency domain. Unfortunately, integrating these components to realize large-area RF electronics presents formidable challenges. Herein, we demonstrate wafer-scale, solution-processed indium-gallium-zinc-oxide (IGZO) Schottky diodes with a cut-off frequency exceeding 160 GHz. The diodes feature planar asymmetric self-aligned nanogap electrodes patterned via adhesion lithography (a-Lith) and a flash lamp annealed solution-processed IGZO as the semiconducting layer. An enabling feature of the devices is the Ohmic contact facilitated by an ultra-thin (10 nm) ZnO layer deposited atop the aluminum electrode without increasing the manufacturing complexity. The ZnO interlayer shifts the work function of the aluminum electrode closer to the conduction band of IGZO, reducing the injection barrier and improving electron injection. The ensuing diodes show reduced turn-on voltage (≈0.08 V), higher on-current, high rectification ratio (≈105), and ultra-low junction capacitance (<15 pF). RF rectifier circuits made of these IGZO diodes yield a maximum output DC voltage of 0.74 V with an extrinsic cut-off frequency exceeding 160 GHz, making them the fastest large-area diodes reported to date. Our technology offers scalable manufacturing with unprecedented performance and creates new opportunities for emerging applications.

To effectively control the contamination of antibiotic-resistant bacteria (ARB) and antibiotic-resistant genes (ARGs), (Bi, Ni)-based bimetallic metal-organic framework (MOF) with Z-scheme heterojunction was constructed. The visible light-driven (Bi, Ni)-bimetallic MOF generated H2O2 and other reactive oxygen species, efficiently eliminating 7.22 log antibiotic-resistant Escherichia coli and 7.16 log methicillin-resistant Staphylococcus aureus within 60min. (Bi, Ni)-bimetallic MOF exhibited strong chemisorption via amino and benzene ring structures, synergistically enhancing the elimination of ARGs. The sterilization mechanism of (Bi, Ni)-bimetallic MOF was analyzed and discussed based on the results, such as energy band structure and work function. The constructed small reaction equipment was used to explore the potential applications of (Bi, Ni)-bimetallic MOF, and it demonstrated excellent antibacterial properties under actual sunlight. And the prepared CS-PVA-(Bi, Ni)-MOF film had an outstanding fruit preservation effect. This work provided a reliable idea for controlling contamination of ARB and ARGs.

Intrinsically stretchable light-emitting diodes (LEDs) are essential for next-generation wearable and implantable optoelectronics. However, achieving high-performance in intrinsically stretchable LEDs remains elusive due to the absence of a stretchable cathode that concurrently ensures efficient electron injection, mechanical compliance, and high optical reflectance. Here, we introduce a hybrid liquid metal-liquid metal particle (Hyb-LM) cathode, engineered by selective rupture of surface liquid metal particles (LMPs), which facilitates their transformation into a continuous liquid metal (LM) layer. The resulting bilayer structure, comprising a surface LM layer and an underlying LMP layer, exhibits an exceptional combination of low work function (∼4.1eV), high reflectance (∼90%), low sheet resistance (2.70 × 10- 2 Ω sq-1), and negligible resistance changes under 150% strain (R/R0 = 1.03 at 150% strain), overcoming fundamental limitations in state-of-the-art stretchable cathodes. The Hyb-LM cathode enables the realization of intrinsically stretchable organic LEDs with a low turn-on voltage of 3.0V, a maximum luminance of 17 670cd m-2, and a record-high current efficiency of 10.35cd A-1, representing a critical advancement toward stretchable displays and implantable optoelectronics.

Halide perovskite nanocrystals (HPNs) have emerged as a promising avenue for optoelectronics due to their near-unity photoluminescence quantum yield (PLQY), high defect tolerance, and tunable emission properties. Facet engineering of such nanocrystals (NCs) offers significant opportunities for optimizing their energetic and electronic behaviors. However, the uneven distribution of surface electrostatic potentials at undercoordinated sites makes it challenging to model the faceted NC and hence to establish an atomistic understanding on the structure-property correlation between faceted NCs and their optoelectronic properties. In this work, using state-of-the-art level of electronic structure calculations, we have systematically investigated the role of facet engineering in the energy-level alignment and emission behavior of CsPbBr3 NCs with a vis-a-vis comparison with the surface slabs in order to reveal the importance of the consideration of realistic model in studying HPNs and establishing a structure-property correlation upon facet truncation. We have found that, for the almost similar sized NCs, the work function can be tuned up to 2.20 eV with a proper faceting compared to that of slabs, where it can be tuned up to 1.42 eV. We observe a notable variation in the excited-state energetics and emission behavior upon facet tuning, showing a localized self-trapped exciton (STE)-like to non-STE-like electron-hole (e-h) pair formation upon introducing 110-facets into the 100-facet-based hexahedron NC, thus showing more nonradiative recombination in highly faceted cuboctahedra or decahedra NC compared to that of less faceted hexahedron shape. Such modulation of energy-level position and emission behavior originates from the different extents of unsaturation of the facets of the NCs. This study offers a comprehensive understanding of facet engineering in HPNs for an effective design strategy in tuning the electronic and optical behavior of HPNs, thereby tailoring them into a wide range of optoelectronic applications.

The performance evolution of organic solar cells (OSCs) is increasingly constrained by a growing mismatch between state-of-the-art photoactive layers and conventional cathode interlayer materials (CIMs). Here, we report a homology-guided molecular design strategy to synchronize CIM with fused-ring electron acceptors (FREAs). Grafting zwitterionic sidechains onto the high-performance pentacyclic FREA, we created a novel CIM, SZ1. This design grants SZ1 a deeper lowest unoccupied molecular orbital energy level, higher electron mobility, and superior interfacial compatibility compared to the perylene diimides-based counterpart. SZ1 simultaneously lowers the cathode work function and elevates the active layer's work function, facilitating Ohmic contact and enhancing electron extraction. SZ1 also acts as a supplemental light-harvester, with hole/energy transfer at the SZ1/polymer interface contributing to photocurrent generation. These attributes make SZ1 a highly efficient and versatile CIM with an optimal thickness near 30nm and exceptional thickness tolerance, retaining ∼89% of peak performance even at a thick interlayer of 90nm. An impressive efficiency of 21.07% is achieved, ranking among the most efficient OSCs. The generality of this homology concept is demonstrated by its successful extension to non-fused ring electron acceptors. This work establishes a transformative design paradigm for multifunctional, thickness-insensitive interlayers, paving the way for commercially viable OSCs.

Trap-assisted charge recombination caused by grain boundaries and interface defects in polycrystalline perovskites remains a key obstacle to improving the efficiency and stability of perovskite solar cells (PSCs). Inorganic 2D/2D black phosphorus-graphene oxide (BP-GO) composites are regarded as an ideal "chemical and field-effect passivation (CFP)" material for promoting photovoltaic (PV) performance and commercial conversion due to their ultrafast charge transfer, high work function, and excellent stability. On the basis of preliminary experiments, this work proposes a perovskite recrystallization strategy controlled by BP-GO, and deeply explores the synergistic improvement mechanism of BP-GO on perovskite surface energy, band alignment, electric field distribution/intensity, carrier dynamics, and device PV performance from the perspective of CFP. Combining theoretical and experimental results, the crystallization/growth process of the BP-GO induced perovskite and the specific CFP principle are elaborated in detail. Benefiting from the positive factors triggered by the CFP effect of BP-GO, a novel planar PSC with an efficiency of up to 25.17% is obtained. The corresponding unencapsulated devices demonstrate excellent environmental, long-term storage, and operational stabilities. This work provides key scientific basis and low-temperature design strategies for understanding the CFP engineering of inorganic 2D/2D composites and improving the performance of perovskite-based optoelectronic devices.

Inverted perovskite solar cells have emerged as promising candidates for next-generation photovoltaics due to their compatibility with tandem architectures and flexible substrates. A critical factor for high device performance is the optimization of buried interfaces using self-assembled monolayers (SAMs), with Me-4PACz standing out for its excellent charge extraction properties. However, a polarity mismatch between the hydrophobic carbazole terminal and the polar perovskite precursors hinders film coverage and efficient device reproducibility. Here, we report a facile post-treatment strategy employing two chlorinated imidazole derivatives, 4,5-dichloroimidazole (4,5-DI) and 4,5-dichloro-2-methylimidazole (4,5-D-2-MI), at the Me-4PACz/perovskite interface. These molecules enhance carbazole-imidazole interactions, convert the surface from nonpolar to polar, and improve the wettability of the SAM, resulting in an enhanced perovskite morphology. The resulting interfacial dipole modifications alter the work function and reduce the band offset at Me-4PACz/perovskite interface, ultimately enhancing the device fill factor and photovoltage. Ultimately, the target devices delivered an efficiency of approximately 25% with improved long-term stability under varied environmental conditions, highlighting the effectiveness of interfacial engineering via SAM post-treatment for high-performance and durable devices.

The oxygen evolution reaction (OER) is the primary kinetic bottleneck in water electrolysis, requiring catalysts that are both efficient and durable. Here, a MnCoNi–RuO 2 (MCN–RuO 2 ) heterostructured catalyst synthesized via a controlled impregnation–annealing–etching process that integrates multimetal doping with mixed‐phase oxide formation is reported. Structural analyses reveal a RuO 2 host lattice interfaced with MnO and spinel‐type CoNiO x domains, generating lattice distortion, oxygen vacancies, and defect‐rich interfaces that tune the electronic structure and enrich active sites. Electrochemical tests demonstrate overpotentials as low as 200 mV at 10 mA cm −2 , a low Tafel slope, and markedly improved stability relative to commercial RuO 2 and IrO 2 . The catalyst also retains high activity under acidic conditions and, when implemented in an anion exchange membrane water electrolyzer, sustains industrially relevant operation for 100 h with minimal degradation. Density functional theory calculations reveal that multimetal incorporation drives charge redistribution, lowers the work function, and shifts Ru‐4d states, reducing the barrier for the rate‐determining *O → *OOH step while enhancing stability against Ru dissolution. These findings establish MCN–RuO 2 as a versatile, Ir‐free platform and demonstrate multimetal doping with heterointerface engineering as a powerful strategy for designing next‐generation OER catalysts.