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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Dielectric response--A nondestructive approach to probing the micro‐interface of aluminium hydroxide filled silicone rubber composites for outdoor insulation

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High Voltage 2023年第4期8卷 810-818页

作者： Chao Wu Leonard Alexander Dissado Yanfeng Gao Qian Wang Yingyan Liu Yang Cao Xidong Liang Department of Electrical Engineering Tsinghua UniversityBeijingChina Department of Engineering University of LeicesterLeicesterUK State Grid Jibei Electric Power Co.Ltd.Research Institute BeijingChina Electrical Insulation Research Center Institute of Materials ScienceUniversity of ConnecticutStorrsConnecticutUSA

Composite polymer dielectrics have strong electrical,mechanical,thermal and environmental properties but experience both high electric fields and harsh environmental conditions as outdoor *** present investigation of the stress-strain characteristics and morphology of the fracture cross-section reveal the risk of a weakly bonded interface between the aluminium hydroxide(ATH)filler and silicone rubber used for insulators in transmission lines and *** response measurements are proposed as a non-destructive probe of the interface *** analysis,based on the Dissado–Hill model,indicated that the introduction of ATH interfaces gave rise to a quasi-DC process,in which charge transport is in the form of hopping along the weakly bonded interfaces.A schematic plan is proposed that would allow such an analysis to be used to obtain quantitative information correlated to the status of the weakly bonded interface for the diagnosis of micro-interface quality in ATH-filled silicone rubber and dielectric composites in general.

关键词： composites interface rubber

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Bending the Rule: Naphthobisthiadiazole-Based Terpolymers with Both High Solubility and Crystallinity for Organic Photovoltaics

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ACS Applied Polymer materials 2024年第5期6卷 2586-2593页

作者： Chou, Li-Hui Chen, Fengkun Nakano, Kyohei Yamanaka, Kodai Mikie, Tsubasa Saito, Masahiko Liu, Cheng-Liang Tajima, Keisuke Osaka, Itaru Department of Applied Chemistry Graduate School of Engineering Hiroshima University Hiroshima Higashi-Hiroshima739-8527 Japan Department of Chemical and Materials Engineering National Central University Taoyuan32001 Taiwan Saitama Wako351-0198 Japan Applied Chemistry Program Graduate School of Advanced Science and Engineering Hiroshima University Hiroshima Higashi-Hiroshima739-8527 Japan Department of Materials Science and Engineering National Taiwan University Taipei10617 Taiwan

Achieving a good balance between the crystallinity and solubility is of great importance in the design of π-conjugated polymers. Here, we synthesized a series of terpolymers in which small fractions of a planar V-shaped fused ring, triphenyleno[1,2-c:7,8-c′]bis([1,2,5]thiadiazole) (TPTz), are incorporated into the linear-shaped backbone of a highly crystalline polymer based on naphtho[1,2-c:5,6-c′]bis([1,2,5]thiadiazole) (NTz), PNTz4T. Due to the "bending" structure induced by the TPTz unit, the terpolymers had greatly improved solubility by about 5-9 times compared to the linear-shaped PNTz4T. In particular, the terpolymers preserved the crystallinity of PNTz4T to a considerable extent with a higher fraction of face-on oriented domains in films. As a result, the highly solution-processable terpolymers exhibited high photovoltaic performances and slightly outperformed PNTz4T. Our results indicate that the incorporation of a V-shaped unit into a linearly shaped polymer is a good strategy to develop π-conjugated polymers with high solubility and crystallinity. © 2024 American Chemical Society.

关键词： Solubility

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Revealing performance of 78Li_(2)S-22P_(2)S_(5) glass ceramic based solid-state batteries at different operating temperatures

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Chinese Chemical Letters 2023年第7期34卷 418-422页

作者： Chaochao Wei Xinrong Liu Chuang Yu Shaoqing Chen Shuai Chen Shijie Cheng Jia Xie State Key Laboratory of Advanced Electromagnetic Engineering and Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan 430074China School of Chemistry and Chemical Engineering Huazhong University of Science and TechnologyWuhan 430074China Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China

78Li_(2)S-22P_(2)S_(5) are sulfide electrolytes with high lithium-ion conductivity and wide electrochemical windows in the Li_(2)S-P_(2)S_(5) system,making them attractive solid electrolytes for ***,the role and potential of 78Li_(2)S-22P_(2)S_(5) solid electrolytes over a wide temperature range are still not fully ***,we constructed solid-state batteries with NCM622 as the positive electrode and 78Li_(2)S-22P_(2)S_(5) glass-ceramics as the electrolyte to investigate in depth the differences in battery performance over a wide temperature range and their intrinsic *** in-situ impedance and relaxation time distribution (DRT) demonstrated the electrochemical stability of the electrolyte over a wide temperature range,while the in-situ stacking pressure observed a large volume change during cycling at 60℃,leading to local solid-solid contact failure and poor cycling *** study provides insight into the advantages and problems of 78Li_(2)S-22P_(2)S_(5) in the wide temperature range as well as a basis for the construction of ASSLBs with high energy density and long cycle life.

关键词： 78Li_(2)S-22P_(2)S_(5)electrolytes Li-ion conductivity Operating temperature Battery performance Volume changes Interfacial resistance

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Liquid-source plasma technology for construction of dual bromine-fluorine-enriched interphases on lithium metal anodes with enhanced performance

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Journal of materials science & Technology 2024年第10期177卷 68-78页

作者： Ping Liu Zhong Qiu Feng Cao Yongqi Zhang Xinping He Shenghui Shen Xinqi Liang Minghua Chen Chen Wang Wangjun Wan Yang Xia Xinhui Xia Wenkui Zhang Yangtze Delta Region Institute(Huzhou) University of Electronic Science and Technology of ChinaHuzhou 313002China College of Materials Science and Engineering Zhejiang University of TechnologyHangzhou 310014China School of Materials Science&Engineering Zhejiang UniversityHangzhou 310027China Department of Engineering Technology Huzhou CollegeHuzhou 313000China Institute of Fundamental and Frontier Science University of Electronic Science and Technology of ChinaChengdu 611371China School of Materials Science&Engineering Zhejiang Sci-Tech UniversityHangzhou 310018China Key Laboratory of Engineering Dielectric and Applications(Ministry of Education) School of Electrical and Electronic EngineeringHarbin University of Science and TechnologyHarbin 150080China Zhejiang Academy of Science and Technology for Inspection&Quarantine Zhejiang Hangzhou 311215China State Key Laboratory of Photocatalysis on Energy and Environment Fuzhou UniversityFuzhou 350116China

The electrochemical performance of Li metal anode is closely bound up with the interphase between Li and lithium-loaded skeleton as well as solid electrolyte interphase(SEI)on Li ***,for the first time,we propose a novel liquid-source CHBr_(2)F plasma technology to simultaneously construct dual bromine-fluorine-enriched interphases:NiBr_(2)-NiF_(2) interphase on sponge Ni(SN)skeleton and LiBr-LiF-enriched SEI on Li anode,*** on density functional theory(DFT)calculations and COMSOL multiphysics simulation results,SN skeleton with NiBr_(2)-NiF_(2)interphase can effectively decrease the local current density with good *** the LiBr-LiF-enriched SEI on Li surface can function to block electron tunneling and hinder side electrochemical reduction of electrolyte components,thus suppressing the growth of dendrite and facilitating the homogeneous transportation of lithium ***,the Li/SN electrodes with modified interphases show remarkable stability with a low overpotential of 22.6 mV over 1800 h at 1 mA cm^(-2)/1 mAh cm^(-2)and an exceptional average Coulombic efficiency of 99.6%.When coupled with LiNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)cathode,the full cells deliver improved cycling stability with a capacity retention of 79.5%even after 350 cycles at 0.5 *** study provides a facile and new plasma method for the construction of advanced Li anodes for energy storage.

关键词： Plasma Solid electrolyte interphase LiBr LiF Lithium metal anodes

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Precise mode control of laser-written waveguides for broadband,low-dispersion 3D integrated optics

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Light(science & Applications) 2024年第6期13卷 1186-1195页

作者： Yuying Wang Lijing Zhong Kuen Yao Lau Xuhu Han Yi Yang Jiacheng Hu Sergei Firstov Zhi Chen Zhijun Ma Limin Tong Kin Seng Chiang Dezhi Tan Jianrong Qiu College of Optical Science and Engineering Zhejiang University310027HangzhouChina Institute of Light+X Science and Technology College of Information Science and EngineeringNingbo University315211NingboChina School of Optoelectronic Science and Engineering&Collaborative Innovation Center of Suzhou Nano Science and Technology Soochow University215006SuzhouChina Prokhorov General Physics Institute of the Russian Academy of Sciences Dianov Fiber Optics Research Center38 Vavilov str.Moscow119333Russia Zhejiang Lab 311121HangzhouChina College of Materials Science and Engineering Key Laboratory of Advanced Materials of Yunnan ProvinceKunming University of Science and Technology650093KunmingYunnanChina Department of Electrical Engineering City University of Hong Kong83 Tat Chee AvenueKowloonHong Kong SARChina School of Materials Science and Engineering Zhejiang University310027HangzhouChina

Three-dimensional(3D)glass chips are promising waveguide platforms for building hybrid 3D photonic circuits due to their 3D topological capabilities,large transparent windows,and low coupling *** present,the key challenge in scaling down a benchtop optical system to a glass chip is the lack of precise methods for controlling the mode field and optical coupling of 3D waveguide ***,we propose an overlap-controlled multi-scan(OCMS)method based on laser-direct lithography that allows customizing the refractive index profile of 3D waveguides with high spatial precision in a variety of *** the basis of this method,we achieve variable mode-field distribution,robust and broadband coupling,and thereby demonstrate dispersionless LP21-mode conversion of supercontinuum pulses with the largest deviation of<0.1 dB in coupling ratios on 210 nm *** approach provides a route to achieve ultra-broadband and low-dispersion coupling in 3D photonic circuits,with overwhelming advantages over conventional planar waveguide-optic platforms for on-chip transmission and manipulation of ultrashort laser pulses and broadband supercontinuum.

关键词： waveguide mode dispersion

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Molecular dynamics evaluation of self-diffusion coefficients in two-dimensional dusty plasmas

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Chinese Physics B 2025年第4期34卷 457-466页

作者： Muhammad Asif Shakoori Misbah Khan Haipeng Li Aamir Shahzad Maogang He Syed Ali Raza School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116China Department of Refrigeration and Cryogenic Engineering School of Energy and Power EngineeringXi’an Jiaotong UniversityXi’an 710049China Department of Physics Government College University Faisalabad(GCUF)Allama Iqbal RoadFaisalabad 38000Pakistan Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education(MOE) Xi’an Jiaotong UniversityXi’an 710049China School of Electrical Engineering Xi’an Jiaotong UniversityXi’an 710049China

We employ the Green–Kubo(G-K)and Einstein relations to estimate the self-diffusion coefficients(denoted as D_(G)and D_(E),respectively)in two-dimensional(2D)strongly coupled dusty plasmas(SC-DPs)via equilibrium molecular dynamics(EMD)simulations.D_(G)and D_(E)are computed for a broad domain of screening length(κ)and coupling parameters(Г)along with different system *** is observed that both D_(G)and D_(E)decrease linearly with increasing G in warm liquid states and increase with increasingκ.In cold liquid states,the Einstein relation accurately predicts D_(E)in 2D SC-DPs because diffusion motion is close to normal diffusion,but the G-K relation provides overestimations of D_(G),because VACF indicates anomalous diffusion;thus,D_(G)is not *** new simulation outcomes reveal that D_(G)and D_(E)remain independent of system ***,our investigations demonstrate that at higher temperatures,D_(G)and D_(E)converge,suggesting diffusion motion close to normal diffusion,while at lower temperatures,these two values *** find reasonable agreement by comparing current and existing numerical,theoretical and experimental ***,when normalizing diffusion coefficients by the Einstein frequency and testing against the universal temperature scaling law,D_(G)deviates from theoretical curves at low temperatures and k,whereas D_(E)only disagrees with theory at very smallκ(■0.10).These findings provide valuable insight into diagnosing dust component parameters within 2D DP systems and contribute to the broader understanding of diffusion processes in DP environments.

关键词： dusty(complex)plasmas self-diffusion coefficients molecular dynamics simulation Green-Kubo and Einstein relations

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La-substituted W-type barium-nickel ferrites for tunable and high-performance electromagnetic wave absorption

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International Journal of Minerals,Metallurgy and materials 2025年第3期32卷 645-656页

作者： Long Wang Jiurong Liu Shenghui Xie Yanli Deng Zhou Wang Shanyue Hou Shengying Yue Gang Wang Na Wu Zhihui Zeng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials(Ministry of Education) School of Materials Science and EngineeringShandong UniversityJinan 250061China Electronic Materials Research Laboratory Key Laboratory of the Ministry of Education and International Center for Dielectric ResearchSchool of Electronic Science and EngineeringXi’an Jiaotong UniversityXi’an 710049China Army Engineering University of PLA College of Field Engineering Nanjing 210007China Laboratory for Multiscale Mechanics and Medical Science State Key Laboratory for Strength and Vibration of Mechanical StructuresSchool of AerospaceXi’an Jiaotong UniversityXi’an 710049China Department of Electrical and Computer Engineering Beckman Institute for Advanced Science and TechnologyUniversity of Illinois at Urbana-ChampaignUrbana 61801USA School of Chemistry and Chemical Engineering Shandong UniversityJinan 250100China

W-type barium-nickel ferrite(BaNi_(2)Fe_(16)O_(27))is a highly promising material for electromagnetic wave(EMW)absorption be-cause of its magnetic loss capability for EMW,low cost,large-scale production potential,high-temperature resistance,and excellent chemical ***,the poor dielectric loss of magnetic ferrites hampers their utilization,hindering enhancement in their EMW-absorption *** efficient strategies that improve the EMW-absorption performance of ferrite is highly desired but re-mains ***,an efficient strategy substituting Ba^(2+)with rare earth La^(3+)in W-type ferrite was proposed for the preparation of novel La-substituted ferrites(Ba_(1-x)LaxNi_(2)Fe_(15.4)O_(27)).The influences of La^(3+)substitution on ferrites’EMW-absorption performance and the dissipative mechanism toward EMW were systematically explored and ***^(3+)efficiently induced lattice defects,enhanced defect-induced polarization,and slightly reduced the ferrites’bandgap,enhancing the dielectric properties of the ***^(3+)also enhanced the ferromagnetic resonance loss and strengthened magnetic *** effects considerably improved the EMW-absorption perform-ance of Ba_(1-x)LaxNi_(2)Fe_(15.4)O_(27)compared with pure W-type *** x=0.2,the best EMW-absorption performance was achieved with a minimum reflection loss of-55.6 dB and effective absorption bandwidth(EAB)of 3.44 GHz.

关键词： electromagnetic wave absorption W-type barium ferrite rare earth dielectric

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Unassisted photoelectrochemical CO_(2)reduction by employingⅢ-Ⅴphotoelectrode with 15%solar-to-fuel efficiency

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Carbon Energy 2025年第3期7卷 1-10页

作者： Karthik Peramaiah Purushothaman Varadhan Vinoth Ramalingam Bilawal Khan Pradip Kumar Das Hao Huang Hui-Chun Fu Xiulin Yang Vincent Tung Kuo-Wei Huang Jr-Hau He Chemistry Program Center for Renewable Energy and Storage Technologies(CREST)and Division of Physical Science and EngineeringKing Abdullah University of Science and Technology(KAUST)ThuwalSaudi Arabia Institute of Sustainability for Chemicals Energyand Environment(ISCE2)Agency for ScienceTechnologyand Research(A*STAR)Singapore School of Computing Engineering and TechnologyRobert Gordon UniversityAberdeenUK Department of Materials Science and Engineering City University of Hong KongKowloonSARHong KongChina Guangxi Key Laboratory of Low Carbon Energy Materials School of Chemistry and Pharmaceutical SciencesGuangxi Normal UniversityGuilinChina Department of Chemical System and Engineering University of TokyoTokyoJapan

Solar-driven carbon dioxide reduction reaction(CO_(2)RR)provides an oppor tunity to produce value-added chemical feedstocks and ***,achieving efficient and stable photoelectrochemical(PEC)CO_(2)RR into selec tive products is challenging owing to the difficulties associated with the optical and the electrical configuration of PEC devices and electrocatalyst ***,we construct an efficient,concentrated sunlight-driven CO_(2)RR setup consisting of InGaP/GaAs/Ge triple-junction cell as a photoanode and oxide-derived Au(Ox-Au)as a cathode to perform the unassisted PEC CO_(2)*** one-sun illumination,a maximum operating current density of 11.5 mA cm^(-2) with an impressive Faradaic efficiency(FE)of~98%is achieved for carbon monoxide(CO)production,leading to a solar-to-fuel conversion efficiency of~15%.Under concentrated intensity of 10 sun,the photoanode records a maximum current density of~124 mAcm^(-2) and maintains~60%of FE for CO *** results demonstrate crucial advancements in usingⅢ-Ⅴbased photoanodes for concentrated PEC CO_(2)RR.

关键词： photoelectrochemical oxide derived Au concentrated sunlight selec tive products III V photoelectrode pec devices CO reduction solar fuel efficiency

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Fabrication and Characterization of Willemite Scaffolds Using Corn Stalk as a Novel Bio Template for Bone Tissue engineering Applications

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Journal of Bionic engineering 2023年第1期20卷 16-29页

作者： Zahra Yahay Seyed Mehdi Mirhadi Fariborz Tavangarian Department of Cellular Biotechnology Cell Science Research CenterRoyan Institute for BiotechnologyACECRIsfahan81593-58686Iran Department of Materials Engineering Shahreza BranchIslamic Azad UniversityShahrezaIsfahan86145-311Iran Mechanical Engineering Program School of ScienceEngineering and TechnologyPennsylvania State UniversityHarrisburgMiddletownPA17057USA

In this paper,we used Corn Stalk(CS)as a renewable and economical bio template to fabricate willemite scaffolds with the potential application in skull bone *** was used as a sacrificial template to synthesize the *** scaffolds with the chemical formula of Zn2SiO4 and pore size in the range of 3 to 10µm could be successfully synthesized by soaking CS in the willemite solution for 24 h and sintering at 950°C for 5 *** porosity of the samples was controlled by the soaking time(between 12 and 48 h)in the willemite solution from 5 to 35%,*** properties of these scaffolds showed a good approximation with cranial bone *** addition,cytotoxicity assays(MTT)were performed on Human Bone Marrow Stromal cells(HBMSc)and A172 human glioblastoma cell lines by direct and indirect culture methods to estimate their toxicity for bone and nerve cells,*** Phosphatase(ALP)activity and DAPI/Phalloidin cell staining were also performed to investigate the efficiency of the scaffolds for bone tissue engineering *** results showed that the scaffolds had good biocompatibility with both HBMSC and A172 cells,noticeable improvement on ALP activity,and great apatite formation ability in Simulated Body Fluid(SBF).All the evidence ascertained that willemite scaffolds made by corn stalks could be a useful candidate for bone tissue engineering applications.

关键词： Corn stalk Bio template Bioactive ceramics-Scaffolds Bone tissue engineering

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