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MatHub-2d:二维材料输运数据库及其高迁移率二维半导体材料高通量筛选应用

science China Materials 2023年第7期66卷 2768-2776页

作者：姚明佳计嘉琳李鑫朱振宇葛军饴 David J.Singh 奚晋扬杨炯张文清 Materials Genome Institute Shanghai UniversityShanghai 200444China State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China Zhejiang Laboratory Hangzhou 311100China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science&Technology Southern University of Science and TechnologyShenzhen 518055China Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials Design Southern University of Science and TechnologyShenzhen 518055China

近些年来二维材料因其独特的物理化学性质引起了广泛关注.载流子迁移率是材料在电子设备应用中最重要的特性之一.在本文中,我们介绍了如何通过高通量计算筛选来发现高迁移率二维半导体材料.基于最近开发的MatHub-2d数据库(包含约1900个... 详细信息

近些年来二维材料因其独特的物理化学性质引起了广泛关注.载流子迁移率是材料在电子设备应用中最重要的特性之一.在本文中,我们介绍了如何通过高通量计算筛选来发现高迁移率二维半导体材料.基于最近开发的MatHub-2d数据库(包含约1900个二维材料的结构信息及其第一性原理计算结果),以带隙、磁性、弹性模量和形变势作为搜索标准,通过初步筛选,得到133个候选者.对这些体系,我们使用形变势方法和玻尔兹曼输运理论预测了迁移率.最终,我们预测19种二维材料在室温下(300 K)具有高迁移率(>10^(3)cm^(-2)V^(-1)s^(-1))和良好的稳定性.这些材料高迁移率的来源主要是较小的形变势常数、较大的弹性模量,以及较小的有效质量.其中有两种类型的化合物值得关注,BX(X=P,As,Sb)和ZO_(2)(Z=Ge,Sn,Pb),它们具有面内各向同性高迁移率.BX中“flower-like”化学键有利于p型和n型电输运,而Z-O反键态是ZO_(2)型二维材料良好电子传导的原因.除了这些二维材料,Si_(2)P_(2)、Ga_(2)O_(2)、Ge_(2)N_(2)等同样也表现出高的电子迁移率.这些高迁移率二维材料在新型半导体电子器件中具有潜在的应用前景.

关键词： two-dimensional materials high-throughput computational screening MatHub-2d mobility

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Significant photothermoelectric effect of topological semimetals at infrared bands

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Physical Review Applied 2025年第3期23卷 034077-034077页

作者： Cheng-Hao Yin Hong-Tao Jiang Yang-Yang Lv Shu-Hua Yao Jian Zhou Y. B. Chen Yan-Feng Chen National Laboratory of Solid State Microstructures Nanjing University Nanjing 210093 China Department of Physics Nanjing University Nanjing 210093 China Jiangsu Key Laboratory of Artificial Functional Materials & Department of Materials Science and Engineering Nanjing University Nanjing 210093 China Hubei Key Laboratory of Plasma Chemistry and Advanced Materials Wuhan Institute of Technology Wuhan 430205 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 China

We theoretically explore the photothermoelectric effect (PTE) of topological semimetals using the static two-temperature model. The interaction between the Dirac or Weyl fermions and electromagnetic waves is described by the dielectric constant in the model Hamilton of topological semimetals. Numerical calculations predict a significant PTE in the conventional plasmon mode with infrared bands of both the Dirac and Weyl semimetals. In addition to the PTE with a plasmon mode, the Weyl semimetals exhibit an enormous PTE at the frequencies of the two unconventional modes (helicon waves) in the infrared region. The helicon-wave modes originate from the resonant coupling between left- and right-circularly polarized electromagnetic waves and the helical motion of Weyl electron under an effective magnetic field induced by the Berry curvature. The frequencies of the helicon-wave modes depend on the carrier concentration, the Fermi velocity, and the distance between the positive and negative Weyl points in the Weyl semimetals, as well as the transport lifetime of the Weyl fermion. Using real parameters for the topological semimetals, we propose ideal materials for detecting the specific infrared bands of electromagnetic waves. This work strongly suggests that topological semimetals are promising for detecting electromagnetic waves in the infrared region, taking advantage of their significant PTE.

关键词： Helicons

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Failure of new multilayered thermal barrier coatings based on Gd4Al2O9, GdYb-YSZ, and YSZ exposed to sulfate-vanadate molten salt

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Ceramics International 2025年

作者： Li, Huajun Li, Zesen Zhu, Guisheng Zhou, Wenjie Chen, Xiaolong Liu, Liqiang Zhang, Xiancheng Institute of Advanced Wear & Corrosion Resistant and Functional Materials College of Chemistry and Materials Science Jinan University Guangzhou510632 China Key Laboratory of Pressure Systems and Safety Ministry of Education School of Mechanical and Power Engineering East China University of Science and Technology Shanghai200237 China

Multilayer thermal barrier coatings (TBCs) based on new coatings of rare earth co-doped ZrO2 (GdYb-YSZ), Gd4Al2O9 and conventional YSZ have been proposed in this work. Their failure behavior before and after exposure to 50 wt% Na2SO4 + 50 wt% V2O5 molten salt corrosive media is comparatively investigated under a testing mode of 45min isothermal heating in a furnace at 950 °C followed by 15min cooling in air. Results indicate that TBC systems of GdYb-YSZ/YSZ, Gd4Al2O9/YSZ, Gd4Al2O9/GdYb-YSZ/YSZ with a new GdYb-YSZ top coat or through applying a thin Gd4Al2O9 coating overlayer, exhibit better oxidation and corrosion resistances than the monolithic YSZ TBC. GdYb-YSZ with higher rare earth oxide loading exhibits inferior oxygen penetration to YSZ leading to a reduced TGO growth rate. Dopants of Gd2O3 and Yb2O3 within GdYb-YSZ and Gd4Al2O9 exhibiting higher chemical activity react with and consume V-containing molten salt rapidly, which is very beneficial to stop molten salt infiltration and to protect the inner coating matrix from further corrosion degradation. Amorphous phase within the plasma sprayed Gd4Al2O9 coating is also chemically active to react with and consume the molten salt rapidly to realize the resultant corrosion protections to the underlying YSZ or GdYb-YSZ coatings. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Corrosion resistant coatings

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Rapid Conversion of Biomass to N/O Doped Porous Carbons Via One-Step Microwave Carbonization/Activation for Long Cycle-Stable Supercapacitors

SSRN

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SSRN 2024年

作者： Cheng, Yinfeng Chen, Minghui Xia, Kedong Li, Huabo Xu, Guangri Zhao, Zifang Liu, Pengfei Wang, Lei Yang, Li Xinxiang Key Laboratory of Power Battery Key Technology and Resource Recycling Xinxiang Key Laboratory of Optoelectronic Functional Materials and Devices School of Chemistry and Chemical Engineering Henan Institute of Science and Technology Xinxiang453003 China School of Chemistry and Chemical Engineering Hunan University of Science and Technology Xiangtan411201 China Beijing Advanced Innovation Center for Materials Genome Engineering State Key Laboratory for Advanced Metals and Materials School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China

Biomass derived carbons as electrode materials for supercapacitors have drawn great attention owing to their low cost, high specific areas and abundant surface functional groups, but most of their preparation processes are time-consuming and power-wasting. In this work, we reported a rapid and energy-saving strategy for preparing N/O doped porous carbons derived from loofah sponges for supercapacitors via one-step microwave carbonization/activation. Utilizing KOH as the microwave absorption medium and activator, the microwave carbonization/activation process could be completed within 6-12 min. The resulting loofah sponges derived porous carbons demonstrated a high specific capacitance of 294 F∙g-1 at 0.5 A∙g-1 and an outstanding retention rate of 74.8% at 20 A∙g-1. The fabricated symmetric supercapacitor based on the as-prepared carbon materials displayed a comparable energy density of 6.67 Wh∙kg-1 at the power density of 100 W∙kg-1. Notably, a remarkable long-term cyclic stability by retaining of 95.2% of its initial capacitance was acquired after 60,000 cycles. Our research not only fabricates sustainable electrode materials for supercapacitors but also provides a fast and energy efficient route for producing biomass derived carbon materials with high capacitive performances for commercial applications. © 2024, The Authors. All rights reserved.

关键词： Carbonization

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Biomass-assisted approach for large-scale construction ofmulti-functional isolated single-atom site catalysts

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Nano Research 2022年第5期15卷 3980-3990页

作者： Tao Wu Sha Li Shoujie Liu Weng-Chon Cheong Cheng Peng Kai Yao Yingping Li Jieyue Wang Binbin Jiang Zheng Chen Zhiming Chen Xianwen Wei Konglin Wu Key Laboratory of Metallurgical Emission Reduction&Resources Recycling Ministry of EducationInstitute of Clean Energy and Advanced Nanocatalysis(iClean)School of Chemistry and Chemical EngineeringAnhui University of TechnologyMaanshan 243002China Anhui Laboratory of Clean Catalytic Engineering School of Chemical and Environmental EngineeringAnhui Polytechnic UniversityWuhu 241000China Center of Single-Atom Clustersand Nanomaterials(CAN)College of Chemistry and Materials ScienceAnhui Normal UniversityWuhu 241002China Chemistry and Chemical Engineering of Guangdong Laboratory Shantou 515063China Department of Physics and Chemistry Faculty of Science and TechnologyUniversity of MacaoMacaoChina School of Chemistry and Chemical Engineering Anhui Key Laboratory of Photoelectric-Magnetic Functional MaterialsAnqing Normal UniversityAnqing 246011China

In recent years,the isolated single-atom site(ISAS)catalysts have attracted much attention as they are cost-effective,can achieve 100%atom-utilization efficiency,and often display superior catalytic ***,we developed a biomass-assisted pyrolysis-etching-activation(PEA)strategy to construct ISAS metal decorated on N and B co-doped porous carbon(ISAS M/NBPC,M=Co,Fe,or Ni)*** PEA strategy can be applied in the universal and large-scale preparation of ISAS ***,the ISAS M/NBPC(M=Co,Fe,or Ni)catalysts show multi-functional features and excellent catalytic *** can be used to conduct different types of catalytic reactions,such as O-silylation(OSI),oxidative dehydrogenation(ODH),and transfer hydrogenation(THG).In addition,we used the transfer hydrogenation of nitrobenzene as a typical reaction and revealed the difference between ISAS Co/NBPC and ISAS Co/NPC(N-doped porous carbon)catalysts by density functional theory(DFT)calculations,and which showed that the decreased barrier of the ratedetermining step and the low-lying potential energy diagram indicate that the catalytic activity is higher when ISAS Co/NBPC is used than that when ISAS Co/NPC is *** results demonstrate that the catalytic performance can be effectively improved by adjusting the coordination environment around the ISAS.

关键词： single-atom site multifunctional catalyst heteroatomic coordination oxydehydrogenation hydrogenation

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Room-temperature field-tunable radiofrequency rectification in epitaxial SrIrO3 films

arXiv

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arXiv 2025年

作者： Zhou, Liang Du, Zongzheng Wang, Jinhua H. Chen, Pingbo Ye, Bicong Feng, Tao Yang, Jiahao Xiao, Zehao H. Yang, Meng Li, Junxue X. Zhang, Wenqing Lu, Hai-Zhou He, Hongtao Department of Physics Southern University of Science and Technology Shenzhen518055 China Shenzhen Institute for Quantum Science and Engineering Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory of Quantum Science and Engineering Shenzhen518055 China International Quantum Academy Shenzhen518048 China Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory for Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Shenzhen518055 China Guangdong Provincial Key Laboratory of Advanced Thermoelectric Materials and Device Physics Southern University of Science and Technology Shenzhen518055 China

Although significant advancements have been made in wireless technologies and portable devices, it remains a challenge for high-frequency and nanowatt-level radiofrequency rectification. In this work, we report a pronounced radiofrequency rectification up to 37 GHz in nominally centrosymmetric SrIrO3 epitaxial films, with the minimum detectable power as low as ~300 nanowatts. Strikingly, the SrIrO3 rectifier is highly field-tunable and exhibits a strong in-plane field anisotropy, thus showing a unique advantage in broad-band radiofrequency rectification. The rectification effect can persist up to at least 360 K and shows a sensitive temperature dependence including a sign inversion. By a systematic study of the nonlinear transport properties of SrIrO3, it’s further revealed that the radiofrequency rectification originates from the nonlinear Hall effect with the dominant contribution from field-induced Berry curvature dipole. Our work demonstrates the superior performance of the field-tunable SrIrO3 rectifiers, unleashing the great application potential of centrosymmetric materials in harvesting and detecting ambient electromagnetic energy. © 2025, CC BY.

关键词： Electromagnetic waves

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Auricularia-Shaped MoS2 Nanosheet Arrays Coated Hierarchical Multilayer MoS2/Ppy/Rgo composites for Efficient Microwave Absorption

SSRN

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SSRN 2023年

作者： Liu, Shiqiao Fang, Debao Xing, Fangyuan Jin, Haibo Li, Jingbo Beijing Key Laboratory of Construction Tailorable Advanced Functional Materials and Green Applications School of Materials Science and Engineering Beijing Institute of Technology Beijing100081 China

The rapid development of electronic technology has exacerbated electromagnetic pollution. It's crucial to develop efficient microwave-absorbing (MA) materials for blocking electromagnetic damage to electronic instruments and human health. However, simple structure MA materials usually have limited microwave absorption capacities and cannot simultaneously meet requirements for lightweight, wide bandwidth, and high loss. Constructing hierarchical structure composites and thereby introducing multiple absorption mechanisms is an effective way to improve the MA performance. In this study, we synthesized an auricularia-shaped MoS2 nanosheet array coated hierarchical multilayer MoS2/PPy/rGO (MPG) composite by a facile hydrothermal method. In the preparation process, using PPy to modify the rGO surface plays a key role, which effectively avoids rGO agglomeration and provides substrates for MoS2 nanosheets to grow on. The thicket of MoS2 nanosheets creates numerous nanoscale interfaces, promoting interface polarization and improving impedance matching. The multilayer heterogeneous structure facilitates multiple reflections and scattering, further attenuating electromagnetic waves. By optimizing the addition of PPy, the material's microstructure and microwave absorption performance were improved. The MPG-10 sample achieved the best reflection loss of -53.5 dB (2.07 mm thickness) and an effective absorption bandwidth of 5.36 GHz (1.82 mm thickness). This work contributes a new idea for the structural design of graphene-based hierarchical heterogeneous microwave absorption materials. © 2023, The Authors. All rights reserved.

关键词： Dielectric losses

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Rapid Conversion of Biomass to N/O Doped Porous Carbons Via One-Step Microwave Carbonization/Activation for Long Cycle-Stable Supercapacitors

SSRN

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SSRN 2024年

作者： Cheng, Yinfeng Chen, Minghui Xia, Kedong Li, Huabo Xu, Guangri Yang, Li Zhao, Zifang Liu, Pengfei Wang, Lei Xinxiang Key Laboratory of Power Battery Key Technology and Resource Recycling Xinxiang Key Laboratory of Optoelectronic Functional Materials and Devices School of Chemistry and Chemical Engineering Henan Institute of Science and Technology Xinxiang453003 China School of Chemistry and Chemical Engineering Hunan University of Science and Technology Xiangtan411201 China Beijing Advanced Innovation Center for Materials Genome Engineering State Key Laboratory for Advanced Metals and Materials School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China

关键词： Carbonization

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2D graphene oxide-L-arginine-soybean lecithin nanogenerator for synergistic photothermal and NO gas therapy

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Chinese Chemical Letters 2023年第3期34卷 402-408页

作者： Haina Tian Jinyan Lin Fukai Zhu Jiaqi Li Suhua Jiang Liya Xie Yang Li Peiyuan Wang Zhenqing Hou Jinxiao Mi Department of Biomaterials College of MaterialsResearch Center of Biomedical Engineering of Xiamen&Key Laboratory of Biomedical Engineering of Fujian ProvinceXiamen UniversityXiamen 361005China Key Laboratory of Design and Assembly of Functional Nanostructures Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China The United Innovation of Mengchao Hepatobiliary Technology Key Laboratory of Fujian Province Mengchao Hepatobiliary Hospital of Fujian Medical UniversityFuzhou 350025China Collaborative Innovation Center of Mushroom Health Industry Minnan Normal UniversityZhangzhou 363000China School of Rare earths University of Science and Technology of ChinHefei 230026China The First Affiliated Hospital of Xiamen University Xiamen 361003China Department of Materials Science and Engineering Fujian Provincial Key Laboratory of Advanced Materials(Xiamen University)College of MaterialsXiamen UniversityXiamen 361005China

Nitric oxide(NO) gas therapy has been regarded as a promising strategy for cancer treatment. However,its therapeutic efficiency is still unsatisfying due to the limitations of monotherapy. Previous preclinical and clinical studies have shown that combination therapy could significantly enhance therapeutic efficiency. Herein, a graphene oxide(GO)-L-arginine(L-Arg, a natural NO donor) hybrid nanogenerator is developed followed by surface functionalization of soybean lecithin(SL) for synergistic enhancement of cancer treatment through photothermal and gas therapy. The resultant GO-Arg-SL nanogenerator not only exhibited good biocompatibility and excellent endocytosis ability, but also exhibited excellent photothermal conversion capability and high sensitivity to release NO within tumor microenvironment via inducible NO synthase(i NOS) catalyzation. Moreover, the produced hyperthermia and intracellular NO could synergistically kill cancer cells both in vitro and in vivo. More importantly, this nanogenerator can efficiently eliminate tumor while inhibiting the tumor recurrence because of the immunogenic cell death(ICD) elicited by NIR laser-triggered hyperthermia and the immune response activation by massive NO generation. We envision that the GO-Arg-SL nanogenerator could provide a potential strategy for synergistic photothermal and gas therapy.

关键词： NO gas therapy Photothermal therapy L-Arg Immune activation Reduce recurrence

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Activating lattice oxygen of two-dimensional MnXn-1O2 MXenes via zero-dimensional graphene quantum dots for water oxidation

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science China Materials 2022年第11期65卷 3053-3061页

作者： Yiyuan Ma Yurong An Zhuo Xu Laifei Cheng Wenyu Yuan Science and Technology on Thermostructural Composite Materials Laboratory School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China State Key Laboratory of Solidification Processing School of Material Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy TechnologyInstitute for Advanced Energy MaterialsSchool of Materials Science and EngineeringShaanxi Normal UniversityXi’an 710119China Key Laboratory of Macromolecular Science of Shaanxi Province Key Laboratory of Applied Surface and Colloid ChemistrySchool of Chemistry&Chemical EngineeringShaanxi Normal UniversityXi’an 710062China

The poor oxygen evolution reaction(OER)activity of two-dimensional(2 D)transition metal carbides(MXenes)is a major obstacle to their application in highperformance water splitting and fuel cells due to the high energy barriers for the absorption of ***,we demonstrate that the lattice oxygen of M_(n)X_(n-1)O_(2)MXenes can be activated by 0 D graphene quantum dots(GQDs),thereby activating the OER via the lattice-oxygen oxidation mechanism(LOM)instead of the conventional adsorbate evolving *** pH-dependent OER activity of M_(n)X_(n-1)O_(2)@GQDs and ^(18)O isotope-labelling experiments with time-of-flight secondary-ion mass spectrometry(TOF-SIMS)provide the direct evidence of ***,the activated lattice oxygen amount can be controlled by the *** as-prepared 0 D/2 D Ti_(3)C_(2)O_(2)@GQDs heterostructure delivers a highly reduced overpotential of 390 mV(bare Ti_(3)C_(2)O_(2):530 mV)at a benchmark current density of 10 mA cm^(-2).Through optimizing the thickness and the additional conductive substrate,the overpotential at 10 mA cm^(-2)decreases to 250 mV,while the Tafel slope is reduced to 39 mV dec^(-1);these values indicate the as-prepared heterostructure is superior to the state-of-the-art MXene-based OER *** work provides a new strategy to enhance the OER activity of M_(n)X_(n-1)O_(2)and extends the application of LOM from perovskite to MXenes.

关键词： graphene quantum dots lattice-oxygen activation oxygen evolution reaction water splitting heterostructure

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