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Hydrogen roles approaching ideal electrical and optical properties for undoped and Al doped ZnO thin films

Journal of Materiomics 2022年第1期8卷 123-135页

作者： Dung Van Hoang Nam Hoang Vu Nga Thi Do Anh Tuan Thanh Pham Truong Huu Nguyen jer-lai kuo Thang Bach Phan Vinh Cao Tran Laboratory of Advanced Materials University of ScienceHoChiMinh City700000Viet Nam Vietnam National University HoChiMinh City700000Viet Nam HoChiMinh City Institute of Physics HoChiMinh City700000Viet Nam Institute of Atomic and Molecular Sciences Academia SinicaTaipei10617Taiwan Center for Innovative Materials and Architectures(INOMAR) HoChiMinh City700000Viet Nam Faculty of Materials Science&Technology University of ScienceHoChiMinh City700000Viet Nam

This paper distinguished hydrogen roles to improve electron mobility and carrier concentration in ZnO and Al doped ZnO sputtered films.By combining experimental evidences and theoretical results,we find out that hydrogen located at oxygen vacancy sites(H_(O))is the main factor gives rise to increase simultaneously mobility and carrier concentration which has not been mentioned before.Introducing appropriate hydrogen content during sputtering not only results in crystalline relaxation but also supports doping Al into ZnO,increasing carrier concentration and electron mobility in the film.First principles calculations confirmed hydrogen substitutional stability for oxygen vacancy,significantly reducing electron conductivity effective mass and hence increasing electron mobility.In particular,0.8%hydrogen partial pressure ratio achieved 61 cm^(2)V^(-1)s^(-1)maximum electron mobility,optical transmittance above 82%in visible and near-infrared regions,and 2×10^(20) cm^(-3)carrier concentrations for H-Al co-doped ZnO film.These values approach ideal electrical and optical properties for transparent conducting oxide films.The presence of one maximum electron mobility was attributed to competition between increasing mobility due to restoring effective electron mass and hydrogen passivation of native defects,and decreased electron mobility due to electron-phonon scattering.

关键词： High electron mobility Hydrogen roles Passivation effects Effective electron mass DFT calculations Doped ZnO thin Film

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Theoretical Study on Structural Stability of Alloy Cages:A Case of Silicon-Doped Heterofullerenes

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Communications in Computational Physics 2010年第7期8卷 289-303页

作者： Xiaofeng Fan Zexuan Zhu Lei Liu Zexiang Shen jer-lai kuo School of Physical and Mathematical Sciences Nanyang Technological UniversitySingapore 637371Singapore Institute of Atomic and Molecular Sciences Academia SinicaTaipei10617Taiwan

Structural stability and Si-substitution pattern in fullerene cage of C_(60−n)Sin are thoroughly investigated by integrating density functional calculations with a colorbond graph(CBG)model.We find that the parameterized CBG model with genetic algorithms can efficiently scan the large configuration space of alloy and therefore identify the low-energy region within the first-principles accuracy.Low-energy(stable)structures of C_(60−n)Sin in carbon-rich region(1≤n≤30)were identified and the silicon atoms are found to tend to aggregate in the fullerene cage.The mixing energy of these low-energy structures is ~35 meV/atom and insensitive to the Si concentration.We expect that these alloy fullerene cages can be synthesized experimentally at elevated temperatures.

关键词： Structure of alloy cluster density functional calculations fullerene Alloys C_(60−n)Sin Heterofullerenes genetic algorithms

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Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded Complexes

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CCS Chemistry 2021年第1期3卷 829-835页

作者： Bingbing Zhang Shuo Yang Qian-Rui Huang Shukang Jiang Rongjun Chen Xueming Yang Dong H.Zhang Zhaojun Zhang jer-lai kuo Ling Jiang State Key Laboratory of Molecular Reaction Dynamics Collaborative Innovation Center of Chemistry for Energy and MaterialsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 Institute of Atomic and Molecular Sciences Academia SinicaTaipei 10617 Department of Chemistry School of ScienceSouthern University of Science and TechnologyShenzhen 518055 University of Chinese Academy of Sciences Beijing 100049

Internal vibrations underlie transient structure formation,spectroscopy,and dynamics.However,at least two challenges exist when aiming to elucidate the contributions of vibrational motions on the potential energy surfaces.One is the acquisition of well-resolved experimental infrared spectra,and the other is the development of efficient theoretical methodologies that reliably predict band positions,relative intensities,and substructures.Here,we report size-specific infrared spectra of ammonia clusters to address these two challenges.Unprecedented agreement between experiment and state-of-the-art quantum simulations reveals that the vibrational spectra are mainly contributed by proton-donor ammonia.A striking Fermi resonance observed at approximately 3210 and 3250 cm^(−1)originates from the coupling of NH symmetric stretch fundamentals with overtones of free and hydrogen-bonded NH bending,respectively.These novel,intriguing findings contribute to a better understanding of vibrational motions in a large variety of hydrogen-bonded complexes with orders of magnitude improvements in spectral resolution,efficiency,and specificity.

关键词： vibrational motion potential energy surface hydrogen bonding Fermi resonance ammonia cluster infrared spectroscopy quantum simulation anharmonic algorithm calculation

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Self-polarized RGB device realized by semipolar micro-LEDs and perovskite-in-polymer films for backlight applications

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Opto-Electronic Advances 2024年第3期7卷 35-49页

作者： Tingwei Lu Yue Lin Tianqi Zhang Yue Huang Xiaotong Fan Shouqiang lai Yijun Lu Hao-Chung kuo Zhong Chen Tingzhu Wu Rong Zhang School of Electronic Science and Engineering Fujian Engineering Research Center for Solid-State LightingXiamen UniversityXiamen 361005China Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province(IKKEM) Xiamen 361005China Department of Photonics and Graduate Institute of Electro-Optical Engineering College of Electrical and Computer EngineeringYang Ming Chiao Tung UniversityHsinchu 30010China Semiconductor Research Center Hon Hai Research InstituteTaipei 11492China.

In backlighting systems for liquid crystal displays,conventional red,green,and blue(RGB)light sources that lack polarization properties can result in a significant optical loss of up to 50%when passing through a polarizer.To address this inefficiency and optimize energy utilization,this study presents a high-performance device designed for RGB polarized emissions.The device employs an array of semipolar blueμLEDs with inherent polarization capabilities,coupled with mechanically stretched films of green-emitting CsPbBr3 nanorods and red-emitting CsPbI3-Cs4PbI6 hybrid nanocrystals.The CsPbBr3 nanorods in the polymer film offer intrinsic polarization emission,while the aligned-wire structures formed by the stable CsPbI3-Cs4PbI6 hybrid nanocrystals contribute to substantial anisotropic emissions,due to their high dielectric constant.The resulting device achieved RGB polarization degrees of 0.26,0.48,and 0.38,respectively,and exhibited a broad color gamut,reaching 137.2%of the NTSC standard and 102.5%of the Rec.2020 standard.When compared to a device utilizing c-plane LEDs for excitation,the current approach increased the intensity of light transmitted through the polarizer by 73.6%.This novel fabrication approach for polarized devices containing RGB components holds considerable promise for advancing next-generation display technologies.

关键词： halide perovskite light-emitting-diodes polarized emission nanocrystals stability

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Efficient piezo-catalytic dye degradation using piezoelectric 6H-SiC under harsh conditions

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Rare Metals 2024年第7期43卷 3173-3184页

作者： Lin-Lin Zhou Tao Yang Kang Wang lai-Pan Zhu En-Hui Wang kuo-Chih Chou Hai-Long Wang Xin-Mei Hou Institute for Carbon Neutrality University of Science and Technology Beijing Institute of Steel Sustainable Technology Liaoning Academy of Materials Beijing Institute of Nanoenergy and Nanosystems Chinese Academy of Sciences School of Materials Science Engineering Zhengzhou University Beijing Advanced Innovation Center for Materials Genome Engineering Beijing University of Science and Technology

The development of novel piezoelectric catalysts against harsh conditions is indeed crucial for improving the piezo-catalytic degradation efficiency of colored organic dyes in wastewater.In this work,6H-SiC nanoparticles（NPs） are utilized to piezo-catalytic degrade rhodamine B（RhB） and methylene blue（MB） under ultrasonic vibration for the first time.The degradation efficiency of RhB and MB reaches 98.8% and 98.7%within 80 min.The piezoelectricity of 6H-SiC is comprehensively analyzed by the piezoresponse force microscope（PFM） and finite element method（FEM）.The strong oxidizing active free radicals generated by the continuous piezoelectric polarized electric field of 6H-SiC,i.e.,·O2-and·OH,induce the decomposition reactions of colored organic dyes in solution.And the dyes are proven to degrade to harmless or less-harmful products gradually during the piezo-catalysis process by high-performance liquid chromatography tandem mass spectrometry（HPLC-MS）.Moreover,RhB is also decomposed efficiently by 6HSiC NPs under acidic and alkaline conditions.These results prove the feasibility of 6H-SiC for decomposing common water pollutants under harsh conditions and provide a new perspective for water purification.

关键词： Piezo-catalytic degradation 6H-SiC Rhodamine B (RhB) Methylene blue (MB) Harsh conditions

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Constrained reinforcement learning with statewise projection: a control barrier function approach

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Science China(Information Sciences) 2024年第3期67卷 136-154页

作者： Xinze JIN kuo LI Qingshan JIA Department of Automation Tsinghua University

Safety is a critical issue for reinforcement learning(RL), as it may be risky for some actual applications if the learning process involves unsafe exploration. Instead of formulating constraints as expectationbased in constrained RL, considering statewise safety in constrained RL is more meaningful. This work aims to address the issue of safe projection in RL by introducing a control barrier function that inherently learns a safe policy through a set certificate. We seek to analyze some theoretical properties of safe projection in the learning process, including convergence and performance bound, and extend the discussion into ensembles and guided controllers. Moreover, we approach analytical solutions for deterministic and stochastic system dynamics. Experimental results in different tasks show that the proposed method achieves better effects in terms of both performance and safety.

关键词： reinforcement learning safe projection control barrier function

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Novel variants in DNAH6 cause male infertility associated with multiple morphological abnormalities of the sperm flagella(MMAF)and ICSI outcomes

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Asian Journal of Andrology 2024年第1期26卷 91-98页

作者： Zhong-Mei Shao Yu-Tong Zhu Meng Gu Sen-Chao Guo Hui Yu kuo-kuo Li Dong-Dong Tang Yu-Ping Xu Ming-Rong Lv Reproductive Medicine Center Department of Obstetrics and Gynecologythe First Affiliated Hospital of Anhui Medical UniversityHefei 230022China Department of Obstetrics and Gynecology Fuyang Hospital of Anhui Medical UniversityFuyang 236112China NHC Key Laboratory of Study on Abnormal Gametes and Reproductive Tract(Anhui Medical University) Hefei 230032China Key Laboratory of Population Health Across Life Cycle(Anhui Medical University) Ministry of Education of the People'sRepublicof ChinaHefei 230032China

Variations in the dynein axonemal heavy chain gene,dynein axonemal heavy chain 6(DNAH6),lead to multiple morphological abnormalities of the flagella.Recent studies have reported that these deficiencies may result in sperm head deformation.However,whether DNAH6 is also involved in human acrosome biogenesis remains unknown.The purpose of this study was to investigate DNAH6 gene variants and their potential functions in the formation of defective sperm heads and flagella.Whole-exome sequencing was performed on a cohort of 375 patients with asthenoteratozoospermia from the First Affiliated Hospital of Anhui Medical University(Hefei,China).Hematoxylin and eosin staining,scanning electron microscopy,and transmission electron microscopy were performed to analyze the sperm morphology and ultrastructure.Immunofluorescence staining and Western blot analysis were conducted to examine the effects of genetic variants.We identified three novel deleterious variants in DNAH6 among three unrelated families.The absence of inner dynein arms and radial spokes was observed in the sperm of patients with DNAH6 variants.Additionally,deficiencies in the acrosome,abnormal chromatin compaction,and vacuole-containing sperm heads were observed in these patients with DNAH6 variants.The decreased levels of the component proteins in these defective structures were further confirmed in sperm from patients with DNAH6 variants using Western blot.After intracytoplasmic sperm injection(ICSl)treatment,the partner of one patient with a DNAH6 variant achieved successful pregnancy.Overall,novel variants in DNAH6 genes that contribute to defects in the sperm head and flagella were identified,and the findings indicated Icsl as an effective clinical treatment for such patients.

关键词： asthenoteratospermia DNAH6 intracytoplasmic sperm injection male infertility

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Outcomes of early versus late irrigation and debridement of pediatric open long bone fractures

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World Journal of Orthopedics 2024年第6期15卷 539-546页

作者： Riya Savla Yen-Hong kuo Nasim Ahmed Department of Surgery and Trauma Hackensack Meridian School of MedicineNutleyNJ 07110United States Department of Medical Sciences Hackensack Meridian School of medicineNutleyNJ 08753United States Office of Research Administration Hackensack Meridian Health Research InstituteNutleyNJ 077110United States Department of Surgery Department of Trauma and Surgical Critical CareJersey Shore University Medical CenterNeptuneNJ 07754United States Department of Surgery Department of Trauma and Surgical Critical CareHackensack Meridian School of MedicineNutleyNJ 07110United States

BACKGROUND Open long bone fractures are a major concern for pediatric patients due to the risk of surgical site infection(SSI).Early studies have recommended irrigation and debridement of open fractures within 6 hours-8 hours for the prevention of SSI.According to the American College of Surgeons(ACS)Best Practice Guidelines,in 2015,irrigation and debridement should be done within 24 hours.AIM To identify whether early irrigation and debridement,within 8 hours,vs late,between 8 hours and 24 hours,for pediatric open long bone fractures impacts rate of SSI.METHODS Using retrospective data review from the National Trauma Data Bank,Trauma Quality Improvement Project(TQIP)of 2019.TQIP database is own by the ACS and it is the largest database for trauma quality program in the world.Propensity matching analysis was performed for the study.RESULTS There were 390 pediatric patients with open long bone fractures who were incl-uded in the study.After completing propensity score matching,we had 176 patients in each category,irrigation and debridement within 8 hours and irrigation and debridement between 8 hours and 24 hours.We found no significant differences between each group for the rate of deep SSI which was 0.6%for patients who received surgical irrigation and debridement within 8 hours and 1.1%for those who received it after 8 hours[adjusted odd ratio(AOR):0.5,95%CI:0.268-30.909,P>0.99].For the secondary outcomes studied,in terms of length of hospital stay,patients who received irrigation and debridement within 8 hours stayed for an average of 3.5 days,and those who received it after 8 hours stayed for an average of 3 days,with no significant difference found,and there were also no sig-nificant differences found between the discharge dispositions of the patients.CONCLUSION Our findings support the recommendation for managing open long bone fractures from the ACS:Complete surgical irrigation and debridement within 24 hours.

关键词： Pediatric trauma Open tibia fracture Irrigation and debridement Timing of intervention Surgical site infection

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Optimal Shape Factor and Fictitious Radius in the MQ-RBF:Solving Ill-Posed Laplacian Problems

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Computer Modeling in Engineering & Sciences 2024年第6期139卷 3189-3208页

作者： Chein-Shan Liu Chung-Lun kuo Chih-Wen Chang Center of Excellence for Ocean Engineering Taiwan Ocean UniversityKeelung202301TaiwanChina Department of Mechanical Engineering National United UniversityMiaoli36063TaiwanChina

To solve the Laplacian problems,we adopt a meshless method with the multiquadric radial basis function(MQRBF)as a basis whose center is distributed inside a circle with a fictitious radius.A maximal projection technique is developed to identify the optimal shape factor and fictitious radius by minimizing a merit function.A sample function is interpolated by theMQ-RBF to provide a trial coefficient vector to compute the merit function.We can quickly determine the optimal values of the parameters within a preferred rage using the golden section search algorithm.The novel method provides the optimal values of parameters and,hence,an optimal MQ-RBF;the performance of the method is validated in numerical examples.Moreover,nonharmonic problems are transformed to the Poisson equation endowed with a homogeneous boundary condition;this can overcome the problem of these problems being ill-posed.The optimal MQ-RBF is extremely accurate.We further propose a novel optimal polynomial method to solve the nonharmonic problems,which achieves high precision up to an order of 10^(−11).

关键词： Laplace equation nonharmonic boundary value problem Ill-posed problem maximal projection optimal shape factor and fictitious radius optimal MQ-RBF optimal polynomial method

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Patent-based technological developments and surfactants application of lithium-ion batteries fire-extinguishing agent

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Journal of Energy Chemistry 2024年第1期88卷 39-63,I0002页

作者： Jianqi Zhang Tao Fan Shuai Yuan Chongye Chang kuo Wang Ziwei Song Xinming Qian State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100084China Industrial Safety Research Institute China Academy of Safety Science and TechnologyBeijing 100012China Fire Engineering Department China People’s Police UniversityLangfang 065000HebeiChina

While newer,more efficient Lithium-ion batteries(LIBs)and extinguishing agents have been developed to reduce the occurrence of thermal runaway accidents,there is still a scarcity of research focused on the application of surfactants in different LIBs extinguishing agents,particularly in terms of patented technologies.The aim of this review paper is to provide an overview of the technological progress of LIBs and LIBs extinguishing agents in terms of patents in Korea,Japan,Europe,the United States,China,etc.The initial part of this review paper is sort out LIBs technology development in different regions.In addition,to compare LIBs extinguishing agent progress and challenges of liquid,solid,combination of multiple,and microencapsulated.The subsequent section of this review focuses on an in-depth analysis dedicated to the efficiency and challenges faced by the surfactants corresponding design principles of LIBs extinguishing agents,such as nonionic and anionic surfactants.A total of 451,760 LIBs-related patent and 20 LIBs-fire-extinguishing agent-related patent were included in the analyses.The extinguishing effect,cooling performance,and anti-recombustion on different agents have been highlighted.After a comprehensive comparison of these agents,this review suggests that temperature-sensitive hydrogel extinguishing agent is ideal for the effective control of LIBs fire.The progress and challenges of surfactants have been extensively examined,focusing on key factors such as surface activity,thermal stability,foaming properties,environmental friendliness,and electrical conductivity.Moreover,it is crucial to emphasize that the selection of a suitable surfactant must align with the extinguishing strategy of the extinguishing agent for optimal firefighting effectiveness.

关键词： LIBs Fire-extinguishing agent Surfactants Patent

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