Rich oxygen vacancies (OVs) in a semiconductor are crucial for solar-driven water purification. Herein, we report an eco-friendly and energy-efficient strategy to fabricate mesoporous black TiOC with high concentrations of both surface and bulk OVs. Our approach leverages the microenvironment-regulated decomposition of diglyceryl ether (D100)-a biomass-derived derivative of glycerol-during the low-temperature calcination of polymeric coordination gels. We demonstrate that the coordination microenvironment dictates the D100 decomposition pathway: the oxygen-rich surface facilitates complete oxidation to generate surface OVs, while the oxygen-deficient interior directs the dehydration and aromatization-condensation of D100 and yields aromatic carbon doping and the associated stable bulk OVs. The resulting TiOC-2 material exhibits broad-spectrum absorption spanning the UV-vis-NIR region and enhanced non-radiative recombination, achieving a rapid photothermal temperature rise of over 20 degrees C within only 90 seconds. When integrated into a self-floating aerogel (TiOC@SA-TiOC), the system achieves a high solar evaporation rate of 2.61 kg m(-2) h(-1) under 1 sun illumination. This work pioneers a green and scalable approach for the direct conversion of bio-based chemicals into high-performance, multifunctional semiconductors, addressing critical needs in the energy-water nexus.

In this work, KCuCl3 and K2CuCl4.2H2O crystals were synthesized via a solution evaporation method. Their crystal structures were verified by XRD, while the (110) interplanar spacing of K2CuCl4.2H2O was further identified by HRTEM and the corresponding SAED. Thermal behavior was examined using TG/DSC. Both compounds exhibit reversible discoloration in response to temperature (20-100 degrees C) and humidity (0-80 % RH). UV-Vis absorption reveals band gaps of 3.05 eV for KCuCl3 and 3.09 eV for K2CuCl4.2H2O. PL spectra show blue-green emission, with CIE coordinates indicating a warmer hue for K2CuCl4.2H2O, primarily attributed to the Cu2+ centers. The strong light absorption and efficient PL response of these halides highlight their potential for humidity sensing and luminescent device applications.

The enhancement of tunneling electroresistance (TER) of ferroelectric tunnel junctions (FTJs) can be achieved by resonant band engineering coupled to asymmetric electrodes. Using first-principles modeling based on density functional theory, we investigate this phenomenon for FTJs that consist of asymmetric electrodes (Pt and SrRuO3) and a tunneling barrier BaTiO3, with two BaTiO3 layers substituted by BaSnO3 in the barrier. We show that in such a composite barrier, the ferroelectric polarization of BaTiO3 shifts the conduction band minimum of the BaSnO3 layers below the Fermi energy, resulting in resonant tunneling. This can be combined with the method of modulating the height of the barrier by asymmetric electrodes to enhance the TER effect. The combination of these two mechanisms in this paper enables the TER effect of the FTJ to reach 106%. The proposed resonant band engineering of FTJs can serve as a viable tool to enhance their performance for device applications.

Abstract Utilizing first-principles density functional theory, we investigate the effects of electron doping on ZnGeO 3 , a LiNbO 3 -type ferroelectric material. We first investigate electron-doped ZnGeO 3 using the background charge method, and then investigate the introduction of oxygen vacancies into the ZnGeO 3 supercell. Both calculation methods demonstrate that electron doping does not suppress cation displacement in ZnGeO 3 but rather enhances it. ZnGeO 3 exhibits excellent polar displacements stability. Notably, ZnGeO 3 exhibits an isolated s conduction band. These characteristics open new possibilities for the application of ZnGeO 3 -doped ferroelectrics in devices and also open up new avenues for the study of LiNbO 3 -type ferroelectric materials.

ZnO is considered as an ideal material for preparing ultraviolet emitting devices and ultraviolet detectors. At present, how to obtain high-quality ZnO thin films by a simple technology has become an important research topic. In this paper, the authors report a simple and effective method for growing high-quality ZnO nanocolumnar thin films and propose the growth mechanism of ZnO nanocolumns using this method. We found that high-quality nanocolumns were formed on the surface of ZnO films deposited by cerium chloride doped zinc acetate sol, which greatly improved the ultraviolet emission performance of ZnO films. High-resolution TEM and selected area electron diffraction reveal that the nanocolumns are single crystals with high crystallization quality. EDX and XPS spectra exhibit that the doped Ce and cl are mainly distributed in the bottom film, while there are almost no doped ions in the nanocolumns. With the rise of cerium chloride doping level, the surface density and length of nanocolumns is first increased and then decreased. We think this is due to the different growth modes of nanocolumns. When the doping concentration of cerium chloride in the sol reaches 12%, a second phase cerium oxide (CeO2) appears in the film, which inhibits the growth of ZnO nanocolumns. Via comparing ZnO films prepared with cerium nitrate and cerium chloride as doping sources, we found that Ce-doping does not contribute to the growth of nanocolumns on the surface of ZnO films; instead, it is the doped cl ions that play the key role. The Cecl incorporated ZnO thin films are suitable for preparing ultraviolet emission devices

Active control of heat flow at the nanoscale is important for next-generation thermal management and spintronic devices. Here, we report a substantial magnetic modulation of the in-plane lattice thermal conductivity (κL) in monolayer Fe3GaTe2, a two-dimensional van der Waals metal with room-temperature ferromagnetism. Using first-principles transport calculations combined with the special quasirandom structure approach, we demonstrate that the room-temperature κL decreases from 28.94 W m−1 K−1 in the ferromagnetic state to 5.09 W m−1 K−1 in the paramagnetic phase, yielding an intrinsic lattice thermal switching ratio of ∼5.7. Even when accounting for electronic thermal contributions, an estimated total magneto-thermal switching ratio of ∼3.5 is maintained. This massive reduction in κL fundamentally originates from spin-disorder-induced symmetry breaking. In the ferromagnetic state, the out-of-plane flexural acoustic (ZA) mode dominates the lattice heat conduction due to strict selection-rule protection. Upon transition to the paramagnetic phase, localized magnetic disorder destroys the horizontal mirror symmetry (σh), unlocking strong anharmonic scattering channels. This severely suppresses the ZA mode, drastically reducing its relative thermal contribution, and induces a crossover to longitudinal-acoustic-dominated transport. Our findings demonstrate the viability of regulating lattice heat transport via microscopic spin-lattice coupling, providing a quantitative framework for advanced thermal routing and spin-caloritronics.

Electronic packaging materials require robust and durable interfacial adhesion under harsh hygrothermal conditions. While silane coupling agents are widely adopted to enhance initial epoxy-silica bonding, their long-term aging stability and underlying failure mechanisms are still not fully elucidated. In this work, we systematically investigate the hygrothermal aging behavior of epoxy underfill interfaces modified by silane coupling agents with varied functional groups and alkyl chain lengths. Combining time-resolved die shear tests, thermogravimetric analysis, ATR-FTIR characterization and multiscale simulations, we reveal a two-stage synergistic interfacial failure mechanism: early strength decay is dominated by water-induced physical interfacial separation and van der Waals attenuation, whereas long-term degradation is governed by hydrolytic cleavage of interfacial Si-O bonds. Short-chain silanes effectively suppress interfacial gap expansion under hygrothermal conditions, and epoxy-functionalized silanes exhibit superior hydrolytic stability owing to their higher reaction energy barrier. The essential difference between mechanical homolytic bond energy and hydrolytic reactivity is also clarified. This work establishes clear structure-performance correlations and provides molecular-level guidance for the design and selection of silane coupling agents for high-reliability underfill materials.

In this work, KCuCl₃ and K₂CuCl₄·2H₂O crystals were synthesized via a solution evaporation method. Their crystal structures were verified by XRD, while the (110) interplanar spacing of K₂CuCl₄·2H₂O was further identified by HRTEM and the corresponding SAED. Thermal behavior was examined using TG/DSC. Both compounds exhibit reversible discoloration in response to temperature (20–100 °C) and humidity (0–80 % RH). UV–Vis absorption reveals band gaps of 3.05 eV for KCuCl₃ and 3.09 eV for K₂CuCl₄·2H₂O. PL spectra show blue-green emission, with CIE coordinates indicating a warmer hue for K₂CuCl₄·2H₂O, primarily attributed to the Cu2+ centers. The strong light absorption and efficient PL response of these halides highlight their potential for humidity sensing and luminescent device applications.

Utilizing first-principles density functional theory, we investigate the effects of electron doping on ZnGeO3, a LiNbO3-type ferroelectric material. We first investigate electron-doped ZnGeO3 using the background charge method, and then investigate the introduction of oxygen vacancies into the ZnGeO3 supercell. Both calculation methods demonstrate that electron doping does not suppress cation displacement in ZnGeO3 but rather enhances it. ZnGeO3 exhibits excellent polar displacements stability. Notably, ZnGeO3 exhibits an isolated s conduction band. These characteristics open new possibilities for the application of ZnGeO3-doped ferroelectrics in devices and also open up new avenues for the study of LiNbO3-type ferroelectric materials.

Abstract Lead-free perovskite solar cells (PSCs) promise high efficiency and environmental compatibility. Here, we present a theoretical investigation of an all-inorganic, lead-free architecture integrating a wide-band gap Cs 2 AgInBr 5 Cl top layer with a narrow-band gap CsSnI 3 bottom absorber. SCAPS-1D simulations are employed to optimize key device parameters, including absorber thickness, bulk defect density, and transport-layer alignment in the FTO/ETL/Cs 2 AgInBr 5 Cl/CsSnI 3 /HTL/Metal configuration. The optimized structure (FTO/TiO 2 /Cs 2 AgInBr 5 Cl/CsSnI 3 /NiO/C) achieves a simulated power conversion efficiency of 38.85%, with Voc = 1.254 V, Jsc = 34.897 mA·cm −2 , and FF = 88.80%, Temperature-dependent analysis indicates limited efficiency variation (∼1.4%) between 275 and 355 K, reflecting good thermal stability. Transfer-matrix method optical simulations reveal that internal reflection and interference effects significantly enhance light harvesting within the multilayer structure, enabling efficient broadband absorption through complementary spectral utilization of the two absorbers. These results establish quantitative efficiency limits and provide insight into the coupled optoelectronic design strategies for high-performance, lead-free dual-absorber PSCs.

This study systematically investigates the optoelectronic properties of 36 ternary bimetallic compounds M(IB)M '(IIIA)X2 (M = Ag, Au, Cu; M ' = Al, Ga, In; X = O, S, Se, Te) using density functional theory (DFT), with their thermodynamic and dynamical stability confirmed. Delafossite oxides are found to possess indirect band gaps, whereas chalcopyrite chalcogenides exhibit direct band gaps. Although both GGA and hybrid functionals predict qualitative trends in the band gaps, HSE06 provides a more reliable and quantitatively accurate description of the electronic structures, especially for compounds located near the semiconductor to semi-metal boundary. Specifically, HSE06 predicts monotonic band-gap narrowing with increasing atomic number, ranging from 3.85 eV for CuAlO2 to 0.08 eV for AuInTe2, thereby correcting the metallic character suggested by GGA. Several Au-based compounds are identified as semi-metallic under HSE06, due to substantially reduced band gaps and lowered conduction band minimum (CBM) energies, rather than true metallic behavior. SOC effect is almost negligible in oxides but becomes critical in Te-containing compounds. Optical calculations reveal low reflectivity and energy loss, along with strong absorption spanning the infrared to visible regions. Overall, these compounds exhibit finely tunable band gaps under hybrid-functional treatment, highlighting the necessity of beyond-GGA approaches for reliable materials screening. Their adjustable electronic and optical properties show significant, application-dependent potential across photon-active and electrode-related devices.

We present a comprehensive first-principles investigation on the structural, electronic, and optical properties of Cs2NaMX6 (M = Y, Sb, Bi; X = Cl, Br, I) compounds, focusing on their potential as eco-friendly candidates for UV photodetection. All compounds are found to be structurally and dynamically stable, with phonon spectra confirming the absence of imaginary modes and systematic vibrational softening upon halogen substitution. HSE06 calculations yield widely tunable band gaps,decreasing with larger halogens and varying strongly with the Msite cation. Notably, Cs2NaYX6 shows direct wide band gaps (4.47-6.77 eV) suitable for deep-UV detection, while Sb/Bi-based compounds exhibit narrower indirect gaps (2.56-4.75 eV) with strong near-UV to visible absorption. Electronic structure reveals VBM dominated by halogen p orbitals and CBM by M-site states. Light electron effective masses and strong UV absorption indicate favorable charge transport and photoresponse. These results position Cs2NaMX6 as promising tunable lead-free perovskites for wavelength-selective UV photodetectors.

In this study, first-principles calculations were employed to investigate the structural, electronic, and optical properties of the ternary silver-based halides MlAgmXn(M = K, Rb, Cs; X = Cl, Br, I), including M2AgX3, MAg2X3, and MAgX2. The results reveal that M2AgX3 and MAg2X3 exhibit direct band gaps, while MAgX2 displays an indirect band gap. The band gap can be effectively tuned by varying the X- ions, with M2AgX3 showing the largest band gap value among these three structural types. The influence of spin-orbit coupling (SOC) on band gap values was also evaluated, showing systematic variations with both halide composition and crystal structure. In the near-ultraviolet region, absorption increases as X- ions change from Cl- to Br- to I-, with MAg2X3 halides exhibiting the highest absorption among the three structures. Overall, our theoretical investigation of the MlAgmXnhalides offers promising optoelectronic tunability through compositional and structural engineering, highlighting their potential optoelectronic applications.

The synthesis of nonclassical polyhedra is at the forefront of supramolecular research because of their unique anisotropic interior cavities. However, due to the difficulty in controlling the topology of Ln supramolecular systems, the preparation of nonclassical lanthanide organic polyhedrals (LOPs) remains a challenge. Herein, we explore the ionic radius-dependent self-assembly of LOPs using a rectangular tetra-tropic ligand L. Owing to the rectangular geometry of the ligand panels (rather than square), its assembly with lanthanide ions located in the middle of the Ln series afforded an irregular tetragonal antiprismatic Ln8L4 (Ln = Sm3+, Eu3+, Tb3+, Dy3+ and Ho3+) with two faces unoccupied with L ligands. Interestingly, this tetragonal antiprism possessed an oblate internal cavity that binds to four THF molecules in the solid-state structure. With an increase in radius, the larger La3+ and Nd3+ ions produced Ln4L2 with a distinct sandwich square architecture. In contrast, the smaller Er3+ and Lu3+ ions gave rise to a mixture of both Ln8L4 and Ln6L3. On adding excess Ln3+ ions, a structural transformation from Ln8L4 to Ln6L3 occurred. Structural comparisons of La4L2 and Sm8L4 revealed that the differences in architecture within these systems were governed by both the ionic radii of the lanthanides and conformational flexibility of the ligands. Photophysical investigations revealed that the ligand L exhibited a sensitizing ability toward Sm3+, Tb3+ and Dy3+ ions, displaying their characteristic luminescence emission, with a new record-setting luminescent quantum yield of 92.74% observed for Tb8L4. This work provides new insights into the effect of lanthanide size on the resulting assemblies and opens new avenues to develop nonclassical LOPs.

Vacuum glass, a thermal insulation material that is highly effective, has a diverse array of applications in the manufacturing of home appliances and the improvement of energy efficiency in buildings. Accurately determining the heat transfer coefficient of vacuum glass is essential for optimising its design and application. The heat transfer coefficient of vacuum glass cannot be rapidly and batch-detected using conventional methods. Deep learning models are capable of acquiring the law of heat transfer coefficient from historical data and providing a rapid and precise prediction of the heat transfer coefficient for new samples. In recent years, recurrent neural networks (RNN) and their variants have demonstrated exceptional performance in time-series prediction tasks, thereby offering novel solutions to the issue of swiftly determining the heat transfer coefficient of the vacuum glass. The objective of this investigation is to compare three recurrent neural network models—simple RNN, long short-term memory network (LSTM), and gated recurrent unit (GRU)—in order to ascertain the most appropriate model for predicting the heat transmission coefficients of vacuum glass. The experimental results show that the prediction accuracy of the GRU model on the test set is significantly better than that of the simple RNN and LSTM models, in addition, the GRU model maintains a low computational complexity. In the future, there will be additional research conducted on deep learning models that are similar to GRU in order to enhance the interpretability and reliability of the prediction and apply them to real-time monitoring systems.

Rare earth ion-doped perovskite oxide phosphors are crucial for white light-emitting diode devices. In this study, high-performance red phosphors SrIn1.95-xO4:0.05Eu(3+), xY(3+)(SIO:0.05Eu(3+), xY(3+), 0 <= x <= 0.3) and SrY1-xInO4:xEu(3+)(SYIO:xEu(3+), 0 <= x <= 0.3) were synthesized using high-temperature solid-phase method. The energy bandgap of the new host material, SrYInO4 is larger than that of SrIn2O4. The synthesized series of red phosphors exhibit good crystallinity and electronic structure. Under 308 nm excitation, SIO:0.05Eu(3+),0.1Y(3+) and SYIO:0.2Eu(3+) show the highest luminescence intensity within their respective series, emitting red light at around 616 nm. Their luminescence intensity is 2.2 times and 4 times higher than the previously reported SrIn1.95O4:0.05Eu(3+) red phosphors, respectively. Additionally, SIO:0.05Eu(3+),0.1Y(3+), and SYIO:0.2Eu(3+) display high color purity (87.1 % and 96.5 %, respectively), microsecond level fluorescence lifetime and excellent thermal stability. SIO:0.05Eu(3+),0.1Y(3+), and SYIO:0.2Eu(3+) show significant potential for application as red-emitting components in WLED devices.

ZnO is considered a promising material for preparing light-emitting devices with a short-wavelength. Therefore, it is very vital to explore the preparation and optical properties of ZnO nanomaterials in depth. In this investigation, ZnO thin films with nanopillar arrays on the surface were obtained by doping aluminum chloride and post annealing treatment. The effect of annealing time on the topography and luminescence behavior of the films was studied. With the extension of annealing time, the nanopillars on the surface of ZnO thin films gradually aggregated and were merged, and then some nanopillar clusters were formed. The photoluminescence spectra showed that Al-Cl co-doped samples with nanopillar arrays on the surface exhibited much higher ultraviolet emission performance in comparison to pure ZnO thin films. When the annealing time increased to more than 2 h, the ultraviolet emission decreased while the green emission was enhanced. This is due to the aggregation of ZnO nanopillars on the film surface, which leads to the exposure of more surfaces of ZnO film at the bottom of nanopillars. The underlying ZnO film contains many point defects like zinc vacancies and oxygen vacancies. The spatially resolved cathodoluminescence (CL) spectra demonstrated that the nanopillars exhibited a high UV emission performance and no visible light emission, while the ZnO thin film at the nanopillars bottom displayed relatively strong green and violet emissions, as well as a weak ultraviolet emission. The CL spectra revealed that the underlying ZnO film underwent a blue-shift in ultraviolet emission wavelength probably due to the quantum confinement effect. These novel luminescent behaviors and morphology evolution of the nanopillars have not been reported yet.

Rechargeable aqueous zinc-ion batteries (AZIBs) are regarded as ideal candidates for next-generation energy storage systems due to their high safety and cost-effectiveness. However, the sluggish oxidation kinetics and irreversible cathode dissolution of zinc-ion batteries have hindered their commercialization process. Binders can play a significant role in stabilizing the cathode structure and facilitating ion transport. In this paper, polymerization was carried out between triazine-thiolactone and diamines containing disulfide/diselenide units to generate polymer binders with dynamic S-S/Se-Se bonds, named TCS and TCSe respectively. The S-S/Se-Se bonds in the binders can act as cofactors for dynamic coordination with Zn2+, balance the H+/Zn2+ adsorption-desorption, and improve the redox kinetics. The rigid triazine bonds in the main chain can enhance the mechanical properties of the cathode and limit its volume expansion. Studies have demonstrated that the zinc-ion batteries using these binders can maintain a stable discharge specific capacity of 100 mAh g-1 after 500 cycles at 1 C, with a capacity retention rate of 80.1 %.

Irregular shrinkage induced by traditional dehydration methods restricts the robustness and sensitivity of hydrogel surface-enhanced Raman scattering (SERS) sensors in chemical analysis, despite increased signal intensity. Herein, a novel strategy employing ethanol dehydration (ED)-mediated isotropic shrinkage of silver nanoparticles@polyacrylamide (Ag@PAM) is proposed for reliable and versatile pesticide sensing. Isotropic shrinkage draws Ag nanoparticles (AgNPs) closer together, intensifying "hotspots" distribution and analyte enrichment, achieving a 17.00-fold Raman signal increase for 4-nitrothiophenol (4-NBT). Compared to air drying (AD), ED-Ag@PAM demonstrates rapid SERS enhancement within 12 min, improved homogeneity (RSD < 10 %), and greater sensitivity to 4-NBT, with a limit of detection (LOD) as low as 2.21 x 10(-12) M (similar to 3.43 x 10(-13) gmL(-1) (S/N = 3)). The SERS sensor exhibits high sensitivity for thiram (a dithiocarbamate fungicide) and thiabendazole (TBZ, a systemic benzimidazole fungicide and parasite deodorizer) in liquid environments, with LODs of 5.26 x 10(-10) gmL(-1) and 3.00 x 10(-8) gmL(-1), respectively. A satisfactory recovery rate (82.78 %-115.12 %) in fruit juices highlights robust anti-interference capabilities in complex metrices. Moreover, the SERS method was effectively applied to curved fruit surfaces for trace detection of thiram and TBZ, achieving recovery rates between 82.50 % and 115.35 %. The proposed ED-mediated sensor offers simplicity, rapid response, high sensitivity, and versatility for both liquid environments and curved surfaces, presenting promising potential for diverse on-situ analytical applications.