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Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

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npj Computational Materials 2018年第1期4卷 553-559页

作者： zhao Ran xinjiang Wang Yuwei Li Dongwen Yang xin-gang zhao Koushik Biswas David J.Singh Lijun Zhang Key Laboratory of Automobile Materials of MOE State Key Laboratory of Superhard Materialsand College of Materials ScienceJilin University130012 ChangchunChina Department of Physics and Astronomy University of MissouriColumbiaMO 65211-7010USA Department of Chemistry and Physics Arkansas State UniversityJonesboroAR 72467USA

In the last decade the ns^(2) cations(e.g.,Pb^(2+)and Sn^(2+))-based halides have emerged as one of the most exciting new classes of optoelectronic materials,as exemplified by for instance hybrid perovskite solar *** materials not only exhibit unprecedented performance in some cases,but they also appear to break new ground with their unexpected properties,such as extreme tolerance to ***,because of the relatively recent emergence of this class of materials,there remain many yet to be fully explored ***,we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain *** on these calculations,we identify a subset consisting of three types of compounds that may be promising as solar absorbers,transparent conductors,and radiation *** electronic structure,connection to the crystal geometry,and impact on band-edge dispersion and carrier effective mass are discussed.

关键词： absorber halides subset

Band structure engineering through van der Waals heterostructing superlattices of two-dimensional transition metal dichalcogenides

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InfoMat 2021年第2期3卷 201-211页

作者： xin-gang zhao Zhiming Shi xinjiang Wang Hongshuai Zou Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchunJilinChina State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesChangchunJilinChina College of Physics Jilin UniversityChangchunJilinChina

The indirect-to-direct band-gap transition in transition metal dichalcogenides(TMDCs)from bulk to monolayer,accompanying with other unique properties of two-dimensional materials,has endowed them great potential in optoelectronic *** easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals ***,we performed a systematic high-throughput first-principles study of electronic structure and optical properties of the layerby-layer stacking TMDCs heterostructing superlattices,with the configuration space of[(MX2)n(M0X02)10−n](M/M0=Cr,Mo,W;X/X0=S,Se,Te;n=0-10).Our calculations involving long-range dispersive interaction show that the indirect-to-direct band-gap transition or even semiconductor-to-metal transition can be realized by changing component compositions of *** analysis indicates that the indirect-to-direct band-gap transition can be ascribed to the in-plane strain induced by lattice *** semiconductor-to-metal transition may be attributed to the band offset among different components that is modified by the in-plane *** superlattices with direct band-gap show quite weak band-gap optical transition because of the spacial separation of the electronic states *** general,the layers stacking-order of superlattices results in a small up to 0.2 eV band gap fluctuation because of the built-in *** results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices.

关键词： heterostructures indirect-to-direct band-gap transition superlattices transition metal dichalcogenides two-dimensional materials

First-principle high-throughput calculations of carrier effective masses of two-dimensional transition metal dichalcogenides

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Journal of Semiconductors 2018年第7期39卷 34-40页

作者： Yuanhui Sun xinjiang Wang xin-gang zhao Zhiming Shi Lijun Zhang Key Laboratory of Automobile Materials of MOE and College of Materials Science and Engineering Jilin University State Key Laboratory of Luminescence and Applications Changchun Institute of Optics Mechanics and Physics Chinese Academy of Sciences

Two-dimensional group-VIB transition metal dichalcogenides（with the formula of MX2） emerge as a family of intensely investigated semiconductors that are promising for both electronic（because of their reasonable carrier mobility） and optoelectronic（because of their direct band gap at monolayer thickness） applications. Effective mass is a crucial physical quantity determining carriers transport, and thus the performance of these applications. Here we present based on first-principles high-throughput calculations a computational study of carrier effective masses of the two-dimensional MX2 materials. Both electron and hole effective masses of different MX2（M = Mo, W and X = S, Se, Te）, including in-layer/out-of-layer components, thickness dependence, and magnitude variation in heterostructures, are systemically calculated. The numerical results, chemical trends, and the insights gained provide useful guidance for understanding the key factors controlling carrier effective masses in the MX2 system and further engineering the mass values to improve device performance.

关键词： high-throughput calculations two-dimensional materials transition metal dichalcogenides carrier effective mass

A Real-time Human Activity Recognition Approach with Generalization Performance

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A Real-time Human Activity Recognition Approach with General...

JAMIP:an artificial-intelligence aided data-driven infrastructure for computational materials informatics

第三十九届中国控制会议

作者： Shi-Jie Wei Bi Zhang Xiao-Wei Tan xin-gang zhao Dan Ye College of Information Science and Engineering Northeastern University State Key Lab of Robotics Shenyang Institute of AutomationChinese Academy of Sciences Institutes of Robotics and Intelligent Manufacturing Chinese Academy of Sciences University of Chinese Academy of Sciences

The current human activity recognition（HAR） methods need training data from *** data collection causes discomfort to the users and most of the studies ignore the real-time performance of *** paper presents a real-time human activity recognition approach with strong generalization *** uses existing dataset to avoid long-term data collection of subjects,so that the machine can be quickly applied to each specific ***,it takes advantage of both combined accuracy and limited feature selection proposed by this paper to implement feature-selection-based transfer learning which improves HAR in both real-time and generalization *** view of the recognition time and accuracy,the depth neural network is selected,changeable structure of which is more suitable for feature *** approach utilizes four inertial measurement units placed on the outside of human thighs and shanks.A total of seven activities are taken into account that includes level-walking,upstairs,downstairs,uphill,downhill,standing and *** experiments are performed on six healthy male subjects in free-living settings to evaluate the efficacy of the *** approach achieved a notable activity recognition accuracy of 98.89%,and reported a fast average activity classification time of 28.6 ms.

关键词： Human Activity Recognition Feature Selection Generalization Performance Real-time Performance Transfer Learning

来源： cnki会议评论

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Science Bulletin 2021年第19期66卷 1973-1985,M0003页

作者： xin-gang zhao Kun Zhou Bangyu xing Ruoting zhao Shulin Luo Tianshu Li Yuanhui Sun Guangren Na Jiahao Xie Xiaoyu Yang xinjiang Wang Xiaoyu Wang xin He Jian Lv Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics College of Materials Science and EngineeringJilin UniversityChangchun 130012China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and *** exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek new materials,functionality,and principles,*** specialized facilities to generate,collect,manage,learn,and mine large-scale materials data is crucial to materials *** herein developed an artificial-intelligence-aided data-driven infrastructure named Jilin Artificial-intelligence aided Materials-design Integrated Package(JAMIP),which is an open-source Python framework to meet the research requirements of computational materials *** is integrated by materials production factory,high-throughput first-principles calculations engine,automatic tasks submission and monitoring progress,data extraction,management and storage system,and artificial intelligence machine learning based data mining *** have integrated specific features such as an inorganic crystal structure prototype database to facilitate high-throughput calculations and essential modules associated with machine learning studies of functional *** demonstrated how our developed code is useful in exploring materials informatics of optoelectronic semiconductors by taking halide perovskites as typical *** obeying the principles of automation,extensibility,reliability,and intelligence,the JAMIP code is a promisingly powerful tool contributing to the fast-growing field of computational materials informatics.

关键词： Data-driven Materials informatics Computational material First-principles calculation High-throughput calculation

Defect Engineering:Can it Mitigate Strong Coulomb Effect of Mg^(2+)in Cathode Materials for Rechargeable Magnesium Batteries?

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Nano-Micro Letters 2025年第1期17卷 135-159页

作者： Zhengqing Fan Ruimin Li xin Zhang Wanyu zhao Zhenghui Pan Xiaowei Yang School of Chemistry and Chemical Engineering Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China School of Chemistry and Chemical Engineering Taiyuan University of TechnologyTaiyuan 030024People’s Republic of China School of Materials Science and Engineering Tongji UniversityShanghai 201804People’s Republic of China

Rechargeable magnesium batteries(RMBs)have been considered a promising“post lithium-ion battery”system to meet the rapidly increasing demand of the emerging electric vehicle and grid energy storage ***,the sluggish diffusion kinetics of bivalent Mg^(2+)in the host material,related to the strong Coulomb effect between Mg^(2+)and host anion lattices,hinders their further development toward practical *** engineering,regarded as an effective strategy to break through the slow migration puzzle,has been validated in various cathode materials for *** this review,we first thoroughly understand the intrinsic mechanism of Mg^(2+)diffusion in cathode materials,from which the key factors affecting ion diffusion are further ***,the positive effects of purposely introduced defects,including vacancy and doping,and the corresponding strategies for introducing various defects are *** applications of defect engineering in cathode materials for RMBs with advanced electrochemical properties are also ***,the existing challenges and future perspectives of defect engineering in cathode materials for the overall high-performance RMBs are described.

关键词： Rechargeable magnesium battery Sluggish diffusion kinetic Defect engineering Cathode materials Ion migration

Predicting colorectal adenomatous polyps in patients with chronic liver disease: A novel nomogram

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World Journal of Gastroenterology 2025年第2期31卷 71-84页

作者： Yu-Qin Li Wen-Tao Kuai Lin Chen Ming-Hui Zeng Xue-Mei Tao Jia-xin Han Yue-Kui Wang Lian-xin Xu Li-Ying Ge Yong-gang Liu Shuang Li Liang Xu Yu-Qiang Mi Clinical School of the Second People’s Hospital Tianjin Medical UniversityTianjin 300192China Department of Hepatology Tianjin Second People’s HospitalTianjin 300192China Department of Pathology Clinical School of the Second People’s HospitalTianjin 300110China Endoscopy Center Tianjin Second People’s HospitalTianjin 300192China

BACKGROUND Colorectal polyps are commonly observed in patients with chronic liver disease(CLD)and pose a significant clinical concern because of their potential for *** To explore the clinical characteristics of colorectal polyps in patients with CLD,a nomogram was established to predict the presence of adenomatous polyps(AP).METHODS Patients with CLD who underwent colonoscopy at Tianjin Second People’s Hospital from January 2020 to May 2023 were *** data including laboratory results,colonoscopy findings,and pathology reports were *** variables for the nomogram were identified through least absolute shrinkage and selection operator regression,followed by multivariate logistic *** performance of the model was evaluated using the area under the receiver area under curve,as well as calibration curves and decision curve *** The study enrolled 870 participants who underwent colonoscopy,and the detection rate of AP in patients with CLD was 28.6%.Compared to individuals without polyps,six risk factors were identified as predictors for AP occurrence:Age,male sex,body mass index,alcohol consumption,overlapping metabolic dysfunction-associated steatotic liver disease,and serum ferritin *** novel nomogram(AP model)demonstrated an area under curve of 0.801(95%confidence interval:0.756-0.845)and 0.785(95%confidence interval:0.712-0.858)in the training and validation *** curves indicated good agreement among predicted and actual probabilities(training:χ^(2)=11.860,P=0.157;validation:χ^(2)=7.055,P=0.530).The decision curve analysis underscored the clinical utility of the nomogram for predicting the risk of *** The AP model showed reasonable accuracy and provided a clinical foundation for predicting the occurrence of AP in patients with CLD,which has a certain predictive value.

关键词： Metabolic dysfunction associated steatotic liver disease Fatty liver Chronic liver disease Colorectal adenomas Hepatitis Risk factors

Highly mass activity electrocatalysts with ultralow Pt loading on carbon black for hydrogen evolution reaction

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 182-190页

作者： Shaorou Ke Yajing zhao xin Min Yanghong Li Ruiyu Mi Yangai Liu Xiaowen Wu Minghao Fang zhaohui Huang Engineering Research Center of Ministry of Education for Geological Carbon Storage and Low Carbon Utilization of Resources Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid WastersNational Laboratory of Mineral MaterialsSchool of Materials Science and TechnologyChina University of Geosciences(Beijing)Beijing 100083China

Pt-based nanocatalysts offer excellent prospects for various ***,the low loading of Pt with excellent performance for efficient and stable nanocatalysts still presents a considerable *** this study,nanocatalysts with ultralow Pt content,excellent performance,and carbon black as support were prepared through in-situ ***~2-nm particles uniformly and stably dispersed on carbon black because of the strong s-p-d orbital hybridizations between carbon black and Pt,which suppressed the agglomeration of Pt *** unique structure is beneficial for the hydrogen evolution *** catalysts exhibited remarkable catalytic activity for hydrogen evolution reaction,exhibiting a potential of 100 mV at 100 mA·cm^(-2),which is comparable to those of commercial Pt/C *** activity(1.61 A/mg)was four times that of a commercial Pt/C catalyst(0.37 A/mg).The ultralow Pt loading(6.84wt%)paves the way for the development of next-generation electrocatalysts.

关键词： hydrogen evolution reaction ultralow platinum in-situ synthesis ultrasound

Comparative proteomic analysis of plasma exosomes reveals the functional contribution of N-acetyl-alpha-glucosaminidase to Parkinson’s disease

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Neural Regeneration Research 2025年第10期20卷 2998-3012页

作者： Yuan zhao Yidan Zhang xin Liu Jian Zhang Ya Gao Shuyue Li Cui Chang Xiang Liu Guofeng Yang Department of Geriatrics Second Hospital of Hebei Medical UniversityShijiazhuangHebei ProvinceChina Department of Neurosurgery The Second Hospital of Hebei Medical UniversityShijiazhuangHebei ProvinceChina

Parkinson’s disease is the second most common progressive neurodegenerative disorder,and few reliable biomarkers are available to track disease *** proteins,DNA,mRNA,and lipids carried by exosomes reflect intracellular changes,and thus can serve as biomarkers for a variety of *** this study,we investigated alterations in the protein content of plasma exosomes derived from patients with Parkinson’s disease and the potential therapeutic roles of these proteins in Parkinson’s *** a tandem mass tag-based quantitative proteomics approach,we characterized the proteomes of plasma exosomes derived from individual patients,identified exosomal protein signatures specific to patients with Parkinson’s disease,and identified N-acetyl-alpha-glucosaminidase as a differentially expressed protein.N-acetyl-alpha-glucosaminidase expression levels in exosomes from the plasma of patients and healthy controls were validated by enzyme-linked immunosorbent assay and western *** results demonstrated that the exosomal N-acetyl-alpha-glucosaminidase concentration was not only lower in Parkinson’s disease,but also decreased with increasing Hoehn-Yahr stage,suggesting that N-acetyl-alpha-glucosaminidase could be used to rapidly evaluate Parkinson’s disease ***,western blot and immunohistochemistry analysis showed that N-acetyl-alpha-glucosaminidase levels were markedly reduced both in cells treated with 1-methyl-4-phenylpyridinium and cells overexpressingα-synuclein compared with control ***,N-acetyl-alpha-glucosaminidase overexpression significantly increased cell viability and inhibitedα-synuclein expression in 1-methyl-4-phenylpyridinium-treated *** together,our findings demonstrate for the first time that exosomal N-acetyl-alpha-glucosaminidase may serve as a biomarker for Parkinson’s disease diagnosis,and that N-acetyl-alpha-glucosaminidase may reduceα-synuclein expression and 1-methyl-4-phenylpyridinium-induced n

关键词： biomarker diagnosis exosomes N-acetyl-alpha-glucosaminidase Parkinson’s disease proteomic α-synuclein