Intrinsic Defect Limit to the Growth of Orthorhombic HfO2 and (Hf,Zr)O2 with Strong Ferroelectricity: First-Principles Insights

It is believed that promoting the fraction of ferroelectric orthorhombic phase (o-phase) through O-poor growth conditions can increase the spontaneous polarization of HfO₂ and (Hf,Zr)O₂ thin films. However, the first-principles calculations show that the growth may be limited by the easy formation of point defects in the orthorhombic and tetragonal phases of HfO₂, ZrO₂, and (Hf,Zr)O₂. Their dominant defects, O interstitial (O_i) under O-rich conditions and O vacancy (V_O) under O-poor condition, have low formation energies and quite high density (10¹⁶–10¹⁹ cm⁻³ for 800–1400 K growth temperature). Especially, O_i has negative formation energy in tetragonal HfO₂ under O-rich condition, causing non-stoichiometry and limiting the crystalline-seed formation during o-phase growth. High-density defects can cause disordering of dipole moments and increase leakage current, both diminishing the polarization. These results explain the experimental puzzle that the measured polarization is much lower than the ideal value even in O-poor thin films and highlight that controlling defects is as important as promoting the o-phase fraction for enhancing ferroelectricity. The O-intermediate condition (average of O-rich and O-poor conditions) and low growth temperature are proposed for fabricating HfO₂ and (Hf,Zr)O₂ with fewer defects, lower leakage current, and stronger ferroelectricity, which challenges the belief that O-poor condition is optimal.     

TiO2/MXene-Assisted LDI-MS for Urine Metabolic Profiling in Urinary Disease

Cancer remains an intractable medical problem. Rapid diagnosis and identification of cancer are critical to differentiate it from nonmalignant diseases. High-throughput biofluid metabolic analysis has potential for cancer diagnosis. Nevertheless, the present metabolite analysis method does not meet the demand for high-throughput screening of diseases. Herein, a high-throughput, cost-effective, and noninvasive urine metabolic profiling method based on TiO₂/MXene-assisted laser desorption/ionization mass spectrometry (LDI-MS) is presented for the efficient screening of bladder cancer (BC) and nonmalignant urinary disease. Combined with machine learning, TiO₂/MXene-assisted LDI-MS enables high diagnostic accuracy (96.8%) for the classification of patient groups (including 47 BC and 46 ureteral calculus (UC) patients) from healthy controls (113 cases). In addition, BC patients can also be identified from noncancerous UC individuals with an accuracy of 88.3% in the independent test cohort. Furthermore, metabolite variations between BC and UC individuals are investigated based on relative quantification, and related pathways are also discussed. These results suggest that this method, based on urine metabolic patterns, provides a potential tool for rapidly distinguishing urinary diseases and it may pave the way for precision medicine.     

Fast Quantitative Analysis of Hidden Dangerous Substances in Mail Based on Specific Interval PLS

Journal of Infrared, Millimeter, and Terahertz Waves - Terahertz radiation has many unique characteristics that make it useful for noninvasive mail inspection. While qualitative analysis of mail...     

不同成熟度和产地初加工方法对栀子中4种活性成分含量的影响

研究栀子不同产地初加工方法对样品中栀子酸、绿原酸、栀子苷、西红花苷Ⅰ 4种活性成分含量的影响；采用Agilent ZORBAX SB-C₁₈（5 μm，4.6 mm×250 mm）色谱柱，以乙腈?0.1%磷酸水溶液为流动相，梯度洗脱，流速1.0 mL/min，柱温30 ℃，检测波长:栀子酸和栀子苷238 nm，绿原酸328 nm，西红花苷Ⅰ 440 nm。采用400倍40%甲醇超声提取40 min能将4种成分有效提取出来。结果表明栀子以中成熟和成熟时采收最佳，干燥前有必要进行杀青处理，120 s蒸法杀青和30 s煮法杀青效果相当且最佳；不同干燥方法样中，50℃热风干燥效果最佳；杀青后切制干燥样中活性成分含量高于不切制干燥样；室温避光储存一年半后的不同处理样品中栀子酸、绿原酸、西红花苷Ⅰ的含量均无显著变化（P>0.05），栀子苷含量均显著降低（P<0.05）。此方法以栀子酸、绿原酸、栀子苷和西红花苷Ⅰ 4种活性成分含量为指标评价栀子质量，为栀子的采收、加工、储存提供了理论依据。     

Structural,optical and electrical properties of indium doped Cu2ZnSn(S,Se)4 thin films synthesized by the DC and RF reactive magnetron cosputtering

Element doping into the Cu₂ZnSn(S,Se)₄ (CZTSSe) absorber is an effective method to optimize the performance of thin film solar cells. In this study, the Cu₂In_xZn_1-xSn(S,Se)₄ (CIZTSSe) precursor film was deposited by magnetron cosputtering technique using indium (In) and quaternary Cu₂ZnSnS₄ (CZTS) as targets. Meanwhile, the In content was controlled using the direct current (DC) power on In target (P_In). A single kesterite CIZTSSe alloy was formed by successfully doping a small number of In³⁺ into the main lattice of CZTSSe. The partial Zn²⁺ cations were substituted by In³⁺ ions, resulting in improving properties of CZTSSe films. Morphological analysis showed that large grain CIZTSSe films could be obtained by doping In. The well-distributed, smooth, and dense film was obtained when the P_In was 30 W. The band gap of CIZTSSe could be continuously adjusted from 1.27 to 1.05 eV as P_In increased from 0 to 40 W. In addition, the CIZTSSe alloy thin film at P_In = 30 W exhibited the best p-type conductivity with Hall mobility of 6.87 cm²V^?1s^?1, which is a potential material as the absorption layer of high-performance solar cells.     

基于数值模拟的嘉兴城区河网水文特征

基于MIKE 11河网水动力模型,利用2010年—2019年实测气象水文资料,分析了嘉兴城区大包围圈内外主要河流的入流和出流特征.结果显示:嘉兴城区主要来流河道是苏州塘和杭州塘,出流河道主要为长纤塘、嘉善塘和平湖塘;平均来流量为88.2 m3/s,出流量为93.3 m3/s;年均和月均来流量变化较大,最枯月的平均来流量为50.1 m3/s,90％保证率枯水月的平均来流量为59.3 m3/s;大包围圈内部河道的平均流量为28.3 m3/s,平均出流量为19.1 m3/s,这表明大量外部来水未进入大包围圈内部河道,而是通过环郊河"短路"绕过嘉兴城区,流向东北;大包围圈内部河道的最枯月平均入流量为14.5 m3/s,90％保证率枯水月的平均入流量为18.3 m3/s.研究结果可为嘉兴城区河网综合规划和生态治理提供科学依据.     

基于芯片化配电网终端的智能环网柜研究

本次研究针对配电网终端的智能环网柜进行了芯片化设计,通过数字信号处理芯片实现多路模拟测量.综合运用DSP2047芯片装置和快速傅里叶变换算法显著提升了环网柜谐波分析能力,经实验研究发现,内置芯片模块的智能环网柜能够对谐波进行有效的控制.     

Spinel CoFe2O4 /carbon nanotube composites as efficient bifunctional electrocatalysts for oxygen reduction and oxygen evolution reaction

In the development of fuel cells, it is the key to large-scale commercialization of fuel cells to rationally design and synthesize efficient and non-noble metals-based bifunctional electrocatalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). In this paper, spinel CoFe₂O₄/carbon nanotube composites (CoFe₂O₄/CNTs/FA) were synthesized by solvothermal and calcination method. XRD, TEM, XPS and BET characterizations indicate that the addition of complexing agent fumaric acid can improve the crystal growth kinetics and morphology of CoFe₂O₄/CNTs nanohybirds. The as-synthesized CoFe₂O₄/CNTs/FA pyrolyzed at 500 °C have an outstanding bifunctional catalytic activity for ORR and OER with the potential of 1.62V (vs. RHE) at a current density of 10 mA/cm² and half-wave potential E_1/2 = 0.808V (vs. RHE) in alkaline electrolyte, respectively. It is obviously better than unloaded CoFe₂O₄ nanoparticles and commercial CNTs. CoFe₂O₄/CNTs/FA also exhibit better methanol tolerance ability and durability than commercial Pt/C and RuO₂ catalyst. This investigation broadens an idea of simple compounding of spinel with carbon-based materials to improve electrochemical properties.     

The thermochromic characteristics of Zn-doped VO2 that were prepared by the hydrothermal and post-annealing process and their polyurethane composite films

In this paper, Zn-doped VO₂ nanoparticles have been successfully fabricated by a two-step hydrothermal-annealing process, and the thermally induced visible light transmittance enhancement of Zn-doped VO₂ has been studied for the first time. It is found that Zn-doped VO₂ not only exhibits excellent solar modulation ability (ΔT_sol = 15.27%) but also can reduce the phase transition temperature and increase the visible light transmittance after the heat-induced phase transition (ΔT_lum=+5.78%). Moreover, with the increase of Zn doping concentration, the phase transition temperature (T_c) and phase transition hysteresis (ΔT) both decrease. It is shown that the Zn-doped VO₂-PU films not only have good solar light modulation ability and properties of improving visible light transmission after phase transition, but also have good durability. The research result is of great significance for improving the visible light transmittance after phase transition and realizing the practical application of VO₂ in the field of smart windows.     

Effect of Li2O on the crystallization behavior of CaO-Al2O3-SiO2-Li2O-Ce2O3 mold slags

The effect of Li₂O on the crystallization properties of CaO-Al₂O₃-SiO₂-Li₂O-Ce₂O₃ slags was investigated. With increasing the Li₂O content, LiAlO₂ and CaCeAlO₄ were the main crystalline phases. LiAlO₂ formed for the charge compensating of Li⁺ ions to [AlO₄^5?]-tetrahedrons, and CaCeAlO₄ formed as a result of the charge balance of Ce³⁺ ions, Ca²⁺ ions, and [AlO₆^9?]-octahedrons. Increasing the content of Li₂O to 10%, the crystallization temperature was the highest, and the incubation time was the shortest. The crystallization ability was strong due to the three factors of strengthening the interaction between ions and ion groups, decreasing the polymerization degree, and increasing the melting temperature. Further increasing the content of Li₂O, the crystallization performance was obviously suppressed, because the melting temperature and the force between the cations and the anion groups decreased.