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First-principles insights into the ferroelectric, dielectric, and piezoelectric properties of polar Pca21 SbN

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Physical Review B 2023年第17期108卷 174110-174110页

作者： Shihao Wang Zunyi Deng Shuhan Li Peng Lv Jing Wang Xueyun Wang Gang Tang Jiawang Hong Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing 100081 China School of Aerospace Engineering Beijing Institute of Technology Beijing 100081 China Key Laboratory for Special Functional Materials of Ministry of Education and School of Materials Science and Engineering Henan University Kaifeng 475004 China

Binary nitride semiconductors have important applications in the industrial and technological fields. In this work, based on the recently reported metastable Pca21 phase of SbN, we investigated its structural stability, ferroelectric, dielectric, and piezoelectric properties using first-principles calculations. Our results indicate that the metastable SbN can be stabilized with a small hydrostatic pressure. Furthermore, we theoretically confirmed the presence of ferroelectricity in SbN, driven by stereochemically active Sb3+5s2 lone pair electrons. The estimated polarization value is close to that of traditional PbTiO3. Moreover, SbN exhibits anisotropic dielectric constants, particularly in the ionic contribution part, primarily arising from the distinct mode-effective charges along different directions. In addition, SbN also exhibits a large d33 piezoelectric response, which is approximately four times larger than that of wurtzite-type AlN. The large d33 value is originated from the enhanced sensitivity of the atomic coordinates to the external strain du3dη3 and softening of the elastic constant C33. Therefore, our study provides meaningful theoretical guidance for the future experimental synthesis of stable binary nitride semiconductors and their device applications.

关键词： Dielectric properties Ferroelectricity Piezoelectricity Structural properties Density functional theory First-principles calculations

Facile Hydrothermal Process Achieving 1t/2h Phase Tailoring of Mos2 Nanosheets for Efficient Microwave Absorption

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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

Recently, 1T/2H hybrid molybdenum disulfide nanosheets have attracted great attention due to the enhanced microwave attenuation driven from fabrication of 1T/2H metal-semiconductor heterojunctions. However, the easy and controllable 1T/2H phase tailoring remains a challenge because of the difficulty in accurately controlling the two-phase ratio and the complicated process. In this study, a facile hydrothermal process is proposed to acquire the 1T/2H MoS2 nanosheets with different 1T contents. The high-resolution TEM images reveal the MoS2 nanosheets are composed of 1T/2H nano-heterojunctions with the 1T and 2H nanodomains arranged alternatively. Without compositing with conductive matters, the MoS2 nanosheets exhibit excellent microwave absorption performance with a maximum reflection loss of -27 dB and an effective absorption bandwidth of ~4.16 GHz (at 2.3 mm thickness). It benefits from the increased conductivity of the MoS2 nanosheets, abundant 1T/2H phase boundaries and lattice defects, and improved impedance matching induced by the embedding of the 1T phase in the 2H matrix. This work demonstrates the feasibility of the proposed facile hydrothermal process in achieving 1T/2H phase regulation, providing an effective method to tailor the properties of MoS2 nanosheets for various applications. © 2023, The Authors. All rights reserved.

关键词： Nanosheets

Integrated Design of Polysulfide Shuttling and Lithium Dendrite Suppressing Framework: In2o3-In2s3 Embedded Carbon Cloth for Lithium-Sulfur Full Batteries

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SSRN 2025年

作者： Li, Junting Li, Wenjiang Tian, Yuan Wang, Cheng Institute for New Energy Materials and Low-Carbon Technologies Tianjin Key Laboratory of Advanced Functional Porous Materials School of Materials Science and Engineering Tianjin University of Technology Tianjin300384 China School of Materials Science and Engineering Tianjin University of Technology Tianjin300384 China

The formidable polysulfide shuttling in conjunction with sluggish sulfur redox kinetics on the sulfur cathode and unlimited lithium dendrite growth on the anode severely impede their popularization of lithium-sulfur (Li-S) batteries. Here, the In2O3-In2S3 heterogeneous nanosheets in-situ grown on carbon cloth (In2O3-In2S3@CC) is synthesized by a simple hydrothermal method, which is simultaneously served as an efficient sulfphilic and lithiophilic host to enable stable cycling and boost high-performance Li-S full batteries. Concretely, one side of loading sulfur with In2O3-In2S3@CC acts as S/In2O3-In2S3@CC cathode to strengthen chemical anchoring and propel redox reaction kinetics, while the other side via electrochemical deposition of lithium uses as In2O3-In2S3@CC/Li anode to induce uniform Li deposition. Moreover, the three-dimensional carbon network framework is endowed with long-range effective electron/ion channels, sufficient storage space for sulfur physically confining and homogeneous Li distribution, as well as alleviating the volume change of electrode. As a result, the flexible self-standing dual-functional In2O3-In2S3@CC host significantly suppresses polysulfide shuttling and mitigates lithium dendrite growth, as revealed by theoretical simulations. The assembled Li-S full battery (S/In2O3-In2S3@CC||In2O3-In2S3@CC/Li) exhibits a high discharge capacity of 832.6 mAh g-1 at 1 C with a minimum capacity fading rate of 0.065% per cycle and superb rate capability up to 5 C under sulfur loading of 3 mg cm-2. This work offers insight into the practical application for modified carbon cloth towards advanced energy storage and conversion fields. © 2025, The Authors. All rights reserved.

关键词： Redox reactions

Understanding the intrinsic mechanism of the giant magnetostriction in binary and alloyed FeGa solid solutions

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Physical Review B 2024年第1期109卷 014417-014417页

作者： Jiejue Niu Keyu Yan Yichen Xu Yuye Wu Enke Liu Zhongheng Fu Jiheng Li Xuexu Gao Xing Mu Bingjie Liu Xiaoxiao Wang Yunquan Li Jingmin Wang Chengbao Jiang School of Materials Science and Engineering Beihang University Beijing 100191 People's Republic of China State Key Laboratory for Magnetism Institute of Physics Chinese Academy of Sciences Beijing 100190 People's Republic of China Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and Technology University of Science and Technology Beijing Beijing 100083 People's Republic of China State Key Laboratory for Advanced Metals and Materials University of Science and Technology Beijing Beijing 100083 People's Republic of China Department of Functional Material Research Central Iron and Steel Research Institute Beijing 100081 People's Republic of China

Doping nonmagnetic Ga atoms into Fe leads to the enhancement in magnetostriction by ∼10 times in the FeGa solid solutions; the fundamental mechanism of the anomalous enhancement has attracted substantial attention. However, current experimental methods are difficult to reveal the origin because of their inability in the electronic and atomic scales. In this work, we utilized first-principles calculations to unveil the origin of giant magnetostriction in FeGa solid solutions. Ga doping results in the random substitution of Fe by Ga in the disordered A2 matrix and the formation of L60 nanoheterogeneities simultaneously. The former weakens the strength of Fe–Fe metallic bonding framework, thus leading to the lattice softening as presented by the sharp reduction in elastic constant c′ [c′=(c11−c12)/2]. The latter strengthens the magnetoelastic coupling effect by regulating the density of states of 3d orbits of Fe atoms inside and adjacent to the nanoheterogeneities, resulting in the 3 times larger magnetoelastic coupling coefficient −b1. The two effects synergistically offer the giant magnetostriction in FeGa solid solutions based on the relationship of λ001=−(b1/3c′). Furthermore, the influence of elemental doping, including Co, Ni, P, and Tb, on magnetostriction is systematically studied. It is demonstrated that Tb is the sole alloying element which can enhance the magnetoelastic coupling effect strongly, allowing FeGa-Tb supercell to present an ultrahigh magnetostriction of 738 ppm, which is over 2 times larger than that of the FeGa supercells. This work offers insights into the origin of giant heterogeneous magnetostriction in Fe-based solid solutions, which benefits the development of high-performance FeGa-based magnetostrictive materials.

关键词： Density of states First-principles calculations Magnetoelastic effect Magnetostriction

Three-in-one to enhance visible-light driven photocatalytic activity of BiOCl: Synergistic effect of mesocrystalline stacking superstructure, porous nanosheet and oxygen vacancy

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Journal of Materiomics 2021年第2期7卷 328-338页

作者： Xianzi Li Shaodong Sun Xin Zhang Xiaochuan Zhang Jie Cui Qing Yang Shuhua Liang Engineering Research Center of Conducting Materials and Composite Technology Ministry of EducationShaanxi Engineering Research Center of MetalBased Heterogeneous Materials and Advanced Manufacturing TechnologyShaanxi Province Key Laboratory for Electrical Materials and Infiltration TechnologySchool of Materials Science and EngineeringXi’an University of TechnologyXi’an710048ShaanxiChina

Simultaneously integrating mesocrystalline stacking superstructures,porous nanosheets and defective oxygen vacancies(OVs)into BiOCl crystals is an available strategy to enhance the visible-light-driven photocatalytic ***,we report a facile etching agent-assisted hydrothermal approach to achieve one-pot fabrication of mesocrystalline BiOCl porous nanosheet stacking superstructures with defective OVs,which show high catalytic activities towards to the visible-light-driven degradation of organic *** formation of stacking superstructure in a mesocrystalline BiOCl is responsibility for increasing the transport of charge *** results and theoretical calculations suggest that the presence of OVs is beneficial to tuning the energy band structure for the improvement of visible light harvesting,prolonging the lifetime and enhancing the oxidation activity of photogenerated charge ***,the porous morphology and thin nanosheet building block could supply abundant active sites for *** research might arouse in-depth investigations on the development of novel precursor-modified strategy for the synthesis of high-active BiOX(X¼Cl,Br and I)-based photocatalysts.

关键词： BiOCl Porous nanosheet Stacking superstructure Oxygen vacancy Photocatalysis

Optimization Strategy of Molecular Modified Graphene Films for High-Performance Aqueous Zinc-Ion Hybrid Supercapacitors

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SSRN 2023年

作者： Peng, Long Liu, Zhixiong Liu, Zhicheng Huang, Junlin Wang, Wei Yin, Hong He, Binhong Zhu, Yucan Hou, Zhaohui Key Laboratory of Hunan Province for Advanced Carbon-based Functional Materials Hunan Institute of Science and Technology Yueyang414006 China College of Mechanical Engineering Hunan Institute of Science and Technology Yueyang414006 China

Molecular modified graphene films (M-GFs) have the advantages of simple preparation and high electrochemical activity, which has a promising future in the field of electrochemical energy storage. However, the influence of molecular doping technology is rarely studied for electrochemical performance of the M-GFs, hindering the development of high-performance M-GFs. Herein, we have demonstrated that a selective adsorption self-assembly strategy can prepare M-GFs with higher performance than physical mixing method. The prepared M-GF exhibits a three-dimensional porous structure with active organic molecules support, and its interlayer spacing is evenly widened. The resulting M-GFs as cathode material of aqueous Zinc-ion hybrid supercapacitors (AZISCs) exhibits a high specific capacitance of 228 F g-1, and a good capacitance retention of 42% (@10 A g-1), which are 25% and 13% higher than those of the physical mixing method, respectively. Besides, the energy and power density of the devices can reach 82 Wh kg-1 and 20.3 kW kg-1, respectively. After 5000 cycles of charge and discharge testing, the capacitance retention rate of the device can still reach 94%. The impressive results indicate that the M-GFs by selective adsorption self-assembly strategy could be a potential high-performance electrode material for the AZISCs. © 2023, The Authors. All rights reserved.

关键词： Self assembly

Enhanced electro-caloric effect and broad temperature span in lanthanum-modified lead zirconate titanate based on a multilayer ceramic approach

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Ceramics International 2025年

作者： Li, Xiangyu Ma, Ziyue Li, Suwan Dong, Wen Peng, Biaolin School of Advanced Materials and Nanotechnology Xidian University Xi'an710126 China School of Integrated Circuits & Engineering Research Center for Functional Ceramics & Wuhan National Lab for Optoelectronics & Optical Valley Laboratory Huazhong University of Science and Technology Wuhan430074 China

Amidst environmental concerns over greenhouse gas emissions and noise pollution from vapor compression refrigeration, there is an urgent need for eco-friendly cooling technologies. Electro-caloric (EC) materials, particularly multi-layer EC ceramics, are a crucial pathway to achieving efficient solid-state refrigeration in the future. Currently, research is primarily focused on single-layer ceramic EC materials. While there have been some breakthroughs in multi-layer EC ceramics, challenges such as uniform preparation, small temperature changes, and narrow working temperature ranges still remain. This study addresses the challenge by investigating the EC effect in lead-based relaxor ferroelectric based on a high-quality multilayer ceramic approach. We developed high-performance EC materials by optimizing the composition of Pb0.82La0.12Zr0.55Ti0.45O3 (PLZT) ceramics, achieving a maximum temperature change (ΔTmax) of 1.06 K and an ultra-wide operating temperature range of 106 K at 70 kV cm−1 for the PLZT12/65/35 composition. Additionally, the PLZT12/65/35 multilayer ceramic capacitors obtained 2.82 K ΔTmax by indirect method at 30 °C and 150 kV cm−1, and 1.614 K ΔTmax by direct method. These results not only surpass those of most perovskite-structured ceramics but also indicate the potential of these materials to revolutionize solid-state cooling, offering a sustainable alternative to traditional refrigeration methods. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Vapor compression refrigeration

Optimizing Light and Heavy Aromatic Ratios in Fluid Catalytic Cracking Slurry Oil for Mesophase Pitch with Wide-Area Optically Anisotropic Texture

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SSRN 2024年

作者： Liao, Gen Shi, Kui Ye, Chong Fan, Zhen Li, Tongqi Zhu, Shipeng He, Xubin Huang, Dong Han, Fei Liu, Hongbo Liu, Jinshui College of Materials Science and Engineering Hunan Province Key Laboratory for Advanced Carbon Materials and Applied Technology Hunan University Changsha410082 China Hunan Province Engineering Research Center for High Performance Pitch-based Carbon Materials Hunan Toyi Carbon Material Technology Co. Ltd. Changsha410000 China State Key Laboratory of Advanced Design and Manufacturing for vehicle Hunan University Changsha410082 China Key Laboratory of Advanced Functional Composite Materials Aerospace Research Institute of Materials and Processing Technology Beijing100076 China China Academy of Launch Vehicle Technology China

Aromatics are the preponderant component of fluid catalytic cracking (FCC) slurry oil, with notable differences in molecular structure between the light and heavy aromatics. The effect of these differences on the formation and optically anisotropic texture of mesophase remains elusive, impeding the preparation of high-quality mesophase pitch. This paper aims to regulate the ratio of light to heavy aromatics in the FCC slurry oil for optimizing the optically anisotropic texture of mesophase pitch. The results show that the heavy aromatics possess higher aromaticity, longer alkane side chains, larger molecular size and more reactive structures (methylene bridges, n-alkane structures) compared with the light aromatics. As an "accelerator", heavy aromatics can form mesophase quickly. Light aromatics not only served as a "diluent," but also assumed the function of a "lubricant", which facilitated the orderly arrangement of aromatic molecular lamellar. The system exhibits moderate reactivity that inhibits excessive condensation and modifies the structural orientation of pyrolysis products with the 2/5 ratio of light to heavy aromatics. Under these conditions, a high-quality mesophase pitch (d002=3.485 Å, Lc=19.832 Å) with wide-area optically anisotropic texture, suitable softening point (262°C) and short polymerization time (t=5.5 h) was obtained. This work provides theoretical support for the preparation of high-quality mesophase pitch by regulating the components of slurry oil. © 2024, The Authors. All rights reserved.

关键词： Aromatization

The Synergistic Effect of Er & Si on Enhanced Igc Resistance of Peak-Aged Alznmgcu Alloy

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SSRN 2023年

作者： Liang, Shangshang Wen, Shengping Guo, K.H. Liu, Baosheng Hu, Y. Wei, Wu Wu, Xiaolan Huang, Hui Gao, Kunyuan Xiong, X.Y. Nie, Zuoren School of Materials Science and Engineering Taiyuan University of Science and Technology Taiyuan030024 China Faculty of Materials and Manufacturing Beijing University of Technology Beijing100124 China Key Laboratory of Advanced Functional Materials China

The corrosion resistance and mechanical properties of peak-aged AlZnMgCu alloys containing Si & Er elements were investigated by hardness, tensile test, intergranular corrosion (IGC) test, and transmission electron microscopy (TEM) techniques. The results indicate that peak-aged AlZnMgCuSiEr alloy is strengthened by co-precipitation of η′ phases and nano-sized GPB-II zone. At the same time, the IGC resistance of the AlZnMgCuSiEr alloy is enhanced due to the synergistic effect of Er & Si. The fundamental reason is that the co-addition of Si & Er regulates the evolution of precipitated phases in grains and at grain boundaries. © 2023, The Authors. All rights reserved.

关键词： Corrosion resistance