Journal of Materiomics最新文献_第2页

Friction constructing a capacity-compensation interlayer enabled the stable lithium metal batteries 摩擦形成容量补偿夹层，使锂金属电池稳定

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-18 DOI: 10.1016/j.jmat.2025.101098

Shaozhen Huang, An Wang, Jiahua Liao, Xiangli Zhong, Hongjia Song, Chao Zhong, Zhongming Wang, Yuejiao Chen, Kecheng Long, Jinbin Wang, Libao Chen

{"title":"Friction constructing a capacity-compensation interlayer enabled the stable lithium metal batteries","authors":"Shaozhen Huang, An Wang, Jiahua Liao, Xiangli Zhong, Hongjia Song, Chao Zhong, Zhongming Wang, Yuejiao Chen, Kecheng Long, Jinbin Wang, Libao Chen","doi":"10.1016/j.jmat.2025.101098","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101098","url":null,"abstract":"The high-energy-density lithium metal batteries (LMBs) is expected to drive the development of the low-altitude economy and electro vehicles. Nevertheless, the practical application of lithium anodes is hampered by well-known issues of unstable interfacial electrochemistry. For the cathode materials with or without Li in the lithium metal batteries, the mechanisms and problems faced on the interfacial stabilization regulation of the Li anodes are different. Herein, based on in-depth consideration of lithium-free cathode (S) and lithium-containing cathode (NCM811) systems, respectively, we present a friction coating strategy to create an interlayer on the lithium foil anodes (LS@Li and LSe@Li) and lithium boron alloy anodes (LS@LiB and LSe@LiB), which can compensate for sulfur loss and achieve dendrite-free lithium plating. Deeply discuss and reveal the differences of interfacial electrodeposition of LS and LSe interlayers based on the interfacial capacitance. By using this modified interface layer design, we have achieved simultaneous improvement in the performance of both Li||S batteries and Li||NCM811 batteries (lifespan increased by 1.3 times and capacity increased by 1.8 times for Li||S as well as lifespan increased by 2.8 times for Li||NCM811). This strategy forms a stable interlayer based on incomplete mechanochemical reactions, which paves a new way for high-energy-density LMBs.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"14 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144319427","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Self-powered tunable photodetection via flexoelectric engineering of single-phase 2HMoS2 基于柔性电工程的单相2H-MoS2自供电可调谐光探测

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-18 DOI: 10.1016/j.jmat.2025.101103

Junxi Yu , Yuan Zhang , Songjie Yang , Chunlin Song , Shiyao Xu , Boyuan Huang , Qingyuan Wang , Jiangyu Li

{"title":"Self-powered tunable photodetection via flexoelectric engineering of single-phase 2HMoS2","authors":"Junxi Yu , Yuan Zhang , Songjie Yang , Chunlin Song , Shiyao Xu , Boyuan Huang , Qingyuan Wang , Jiangyu Li","doi":"10.1016/j.jmat.2025.101103","DOIUrl":"10.1016/j.jmat.2025.101103","url":null,"abstract":"<div><div>Two-dimensional (2D) molybdenum disulfide (MoS2) has shown considerable potential for photodetection, yet existing MoS2-based photodetectors require either external voltage bias or complex heterojunctions. In this work, we present a new device concept based on flexoelectric engineering of bulk photovoltaic effect (BPVE) of 2H<img>MoS2, simplifying the device configuration considerably while enhancing its self-powered photodetection performance. By introducing a strain gradient in the suspended 2H<img>MoS2, we break its inversion symmetry, resulting in BPVE in the otherwise centrosymmetric system. The significant flexoelectric polarization induced also facilitates efficient photocarrier separation, leading to a 41-fold enhancement in short-circuit photocurrent under a strain gradient of <math><mn>0.95</mn><mspace></mspace><msup><mi>μm</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></math>. Furthermore, the flexoelectric-engineered photodetector can be dynamically tuned via air pressure, enabling multilevel photoconductance and achieving a responsivity of 191 mA/W. This performance surpasses existing self-powered MoS2-based photodetectors reported in literature, offering a strategy for enhanced photodetection.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101103"},"PeriodicalIF":8.4,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144311736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Post-selenization tailored carrier-crystallographic synergy in c-axis Bi2Se3 thin films for advanced thermoelectrics 用于先进热电学的c轴Bi2Se3薄膜中硒化后的载流子晶体协同作用

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-17 DOI: 10.1016/j.jmat.2025.101099

Zhi Gao, Shuaihang Hou, Xinqi Liu, Yuli Xue, Zhipeng Li, Qi Zhao, Jianglong Wang, Zhiliang Li, Shufang Wang

{"title":"Post-selenization tailored carrier-crystallographic synergy in c-axis Bi2Se3 thin films for advanced thermoelectrics","authors":"Zhi Gao, Shuaihang Hou, Xinqi Liu, Yuli Xue, Zhipeng Li, Qi Zhao, Jianglong Wang, Zhiliang Li, Shufang Wang","doi":"10.1016/j.jmat.2025.101099","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101099","url":null,"abstract":"Bi2Se3 has emerged as a promising thermoelectric (TE) material due to its environmentally benign composition and earth-abundant constituents. However, the practical implementation of Bi2Se3-based systems remains challenging due to suboptimal TE performance. This study demonstrates the fabrication of c-axis oriented Bi2Se3 thin films through pulsed laser deposition, with subsequent selenization treatment significantly enhancing TE performance through dual optimization of carrier concentration and crystallographic alignment. A strategic post-deposition selenization process effectively mitigates selenium vacancies and correspondingly reduces the carrier concentration to 2.0×1019 cm-3 while improving in-plane carrier mobility. A high power factor (PF) of about 9.5 μW⸱cm-1⸱K-2 is achieved at 475 K in the highly c-axis oriented Bi2Se3 thin films selenized for about 60 min, outperforming the reported state-of-the-art Bi2Se3 films. Demonstrating practical applicability, an 8-leg planar thin-film device generates an exceptional power density of 441.3 μW/cm2 under a 25 K temperature gradient, establishing new performance benchmarks for chalcogenide-based microgenerators. These findings provide crucial insights into defect engineering and structural optimization strategies for developing high-performance TE devices compatible with self-powered microelectronic applications.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"93 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Defect-engineered core-shell structured NaNbO3-based energy storage ceramics 缺陷工程核壳结构nanbo3储能陶瓷

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-13 DOI: 10.1016/j.jmat.2025.101097

Qinpeng Dong, Yu Zhang, Yue Pan, Jiangping Huang, Xiuli Chen, Xu Li, Huanfu Zhou

{"title":"Defect-engineered core-shell structured NaNbO3-based energy storage ceramics","authors":"Qinpeng Dong, Yu Zhang, Yue Pan, Jiangping Huang, Xiuli Chen, Xu Li, Huanfu Zhou","doi":"10.1016/j.jmat.2025.101097","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101097","url":null,"abstract":"As research on lead−free energy storage materials advances, high−performance substrates and their modification methods have been continuously explored. In NaNbO3–based energy storage ceramics, low polarization limits the enhancement of energy storage performance. This study utilized defect engineering design to prepare (1–x)NaNbO3-xSr(Fe1/3Sb2/3)O3 ceramics with core–shell structure through a Fe/Sb dual oxidation state variable element synergistic regulation strategy. The goal is to enhance ΔP and optimize Eb of ceramics by adjusting the content of vacancy defects and phase structure, so that ceramics can achieving high energy storage characteristics. A Wrec of 6.4 J/cm3 and η of 80% at 645 kV/cm were achieved in NaNbO3–based ceramic. Additionally, based on this study, we performed a detailed analysis of the origin of high ΔP and the influence of defect structures on Eb, with the aim of providing a new reference for development and research of high–performance lead–free energy storage ceramics.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"225 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unraveling the relationship between the multilayer network structure and mechanical properties of alkali-free aluminosilicate glass 揭示无碱铝硅酸盐玻璃多层网状结构与力学性能的关系

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-06 DOI: 10.1016/j.jmat.2025.101096

Yong Yang, Xin Cao, Tingting Yao, Jiang Han, Hua Zhai, Shan Wang, Haolin Yang, Bingjie Wang, Gang Zhou, Wentao Hu, Lifen Shi, Shuyong Chen, Xusheng Qin, Shou Peng

{"title":"Unraveling the relationship between the multilayer network structure and mechanical properties of alkali-free aluminosilicate glass","authors":"Yong Yang, Xin Cao, Tingting Yao, Jiang Han, Hua Zhai, Shan Wang, Haolin Yang, Bingjie Wang, Gang Zhou, Wentao Hu, Lifen Shi, Shuyong Chen, Xusheng Qin, Shou Peng","doi":"10.1016/j.jmat.2025.101096","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101096","url":null,"abstract":"Alkali-free aluminosilicate glass has several advantages, including a low thermal expansion coefficient and density, high elastic modulus, and excellent chemical and thermal stability, making it an ideal substrate material for TFT-LCD and OLED applications. Understanding the relationship between the composition-microstructure-properties of this glass is crucial for designing materials with optimal properties and suitable process parameters. In this work, we investigated how the composition affects the microstructure and properties of alkali-free aluminosilicate substrate glass. We elucidated the relationship between composition-microstructure-properties through experiments and molecular dynamics simulations. As B2O3 replaced Al2O3 in the glass, the content of [AlO4] in the network structure decreased, while the amounts of [BO3] and [BO4] increased. The triangular structure of [BO3] expanded the network, reduced its connectivity, and loosened the overall structure. Consequently, the glass melt's viscosity, viscous activation energy, and melting temperature decreased. This study provided essential data and a theoretical foundation for industrial production based on the composition-microstructure-properties relationship.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"9 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144228989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Biomimetic multi-layered protective materials with prestress and a periodic laminated structure 具有预应力和周期性层合结构的仿生多层防护材料

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-04 DOI: 10.1016/j.jmat.2025.101095

Xin Liu, Fan Zhang, Ji Zou, Weimin Wang, Wei Ji, Zhengyi Fu

{"title":"Biomimetic multi-layered protective materials with prestress and a periodic laminated structure","authors":"Xin Liu, Fan Zhang, Ji Zou, Weimin Wang, Wei Ji, Zhengyi Fu","doi":"10.1016/j.jmat.2025.101095","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101095","url":null,"abstract":"The nacreous layer of shells has become an excellent biomimetic template of materials due to its unique structure. Inspired by the highly complex multilayered structure of shells, biomimetic layered composite protective materials with outstanding strength, toughness, and impact resistance have been developed. As the hard phase in biomimetic pearlescent layered protective materials, ceramics suffer from inherent low toughness. Applying prestress proved to be an efficient method to enhance their toughness and impact resistance. In this study, prestressed biomimetic periodic laminated (TiB2–TiB)/Ti protective materials were fabricated with spark plasma sintering (SPS) technology under the conditions of 1450 °C and 30 MPa in an argon atmosphere. Moreover, both experimental and numerical simulation analyses were conducted to investigate their protective performance. Compared to non-prestressed protective materials, the prestressed constrained materials exhibited the significantly improved protective performance with reduced penetration depth, substantially lower residual velocity, and kinetic energy after impact. This study provided valuable insights into the structural design and performance optimization of other protective materials.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"331 1","pages":"101095"},"PeriodicalIF":9.4,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144218682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rattling effect mechanism on the temperature stability of low-sintered Ca1–x(Li1/2Eu1/2)xWO4 microwave dielectric ceramics for dielectric resonant antenna applications 低烧结Ca1-x (Li1/2Eu1/2)xWO4微波介质陶瓷用于介质谐振天线的温度稳定性的嘎嘎效应机理

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-04 DOI: 10.1016/j.jmat.2025.101094

Qingfeng Li, Jie Li, Ying Tang, Huaicheng Xiang, Di Zhou, Kaixin Song, Liang Fang

{"title":"Rattling effect mechanism on the temperature stability of low-sintered Ca1–x(Li1/2Eu1/2)xWO4 microwave dielectric ceramics for dielectric resonant antenna applications","authors":"Qingfeng Li, Jie Li, Ying Tang, Huaicheng Xiang, Di Zhou, Kaixin Song, Liang Fang","doi":"10.1016/j.jmat.2025.101094","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101094","url":null,"abstract":"The low dielectric constant (εr < 15) is the key to improving the signal transmission speed of microwave communication devices. However, the resonant frequency temperature coefficient (τf) of most low-εr microwave dielectric ceramics is usually negative. Aiming to modify the large negative τf of scheelite CaWO4 and explore the underlying mechanism between the structure and microwave dielectric properties, a series of Ca1–x(Li1/2Eu1/2)xWO4 (x = 0.1−1.0) (CLEWOx) ceramics were prepared at low sintering temperatures (750−875 °C). The εr increased from 10.46 to 18.55, and the Q× f decreased from 39,032 GHz to 7425 GHz, mainly due to the enhanced rattling effect of Li+. The τf rapidly increased from negative (–19.91×10−6 °C−1) to abnormally positive (+162.15×10−6 °C−1), influenced by the reduced temperature coefficient of ion polarizability (ταm) caused by the rattling Li+ cation. The CLEWO0.15 sample has good comprehensive performance (εr = 12.28, Q×f = 28,027 GHz, and τf = –0.5×10−6 °C−1) and compatibility with the Ag electrode, showing the potential of LTCC applications. Additionally, a dielectric resonator antenna based on CLEWO0.15 ceramic was designed with a bandwidth of 254 MHz at 4.504−4.758 GHz and a gain of 4.87 dBi at 4.62 GHz, indicating that CLEWO0.15 may be a potential candidate for dielectric resonator antennas.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"62 1","pages":"101094"},"PeriodicalIF":9.4,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144218690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design of gradient pore structure, high conductivity and superhydrophilicity to ensure high performance SiC nanowire supercapacitors under 0–60 °C 设计梯度孔结构，高导电性和超亲水性，确保0-60℃下SiC纳米线超级电容器的高性能

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-06-01 DOI: 10.1016/j.jmat.2025.101092

Huimin Liu, Xin Zhang, Jingwen Deng, Xujiang Chao, Liyuan Han, Kezhi Li, Xuemin Yin, Hejun Li

{"title":"Design of gradient pore structure, high conductivity and superhydrophilicity to ensure high performance SiC nanowire supercapacitors under 0–60 °C","authors":"Huimin Liu, Xin Zhang, Jingwen Deng, Xujiang Chao, Liyuan Han, Kezhi Li, Xuemin Yin, Hejun Li","doi":"10.1016/j.jmat.2025.101092","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101092","url":null,"abstract":"Design and optimization of electrode material structures are critical steps in the development of supercapacitors. This work presented a design strategy based on SiC nanowires (NWs) as supercapacitor electrode with gradient pore structure, superhydrophilicity, and enhanced conductivity. SiCNWs were in-situ fabricated on a carbon fabric substrate radially via chemical vapor deposition (CVD), constructing conical channels with gradient pore sizes that generate capillary forces and promote ion transport. An ultrathin pyrolytic carbon (PyC) shell (4.98 nm) was coated on the SiCNWs, to improve electrical conductivity without compromising pore structure or wettability. SiCNWs@PyC electrodes with a diameter of ∼0.93 μm exhibited excellent electrochemical performance from 0–60 °C. At 25 °C and a current density of 0.2 mA/cm2, the areal capacitance of SiCNWs@PyC electrode was 32.48 mF/cm2, representing 227.58% of the areal specific capacitance of pure SiCNWs. At 60 °C, the capacitance remained high at 28.09 mF/cm2 under the same current density. The in-situ growth strategy and high mechanical stability of the material enabled the symmetric supercapacitor to maintain outstanding rate performance and cycling stability across a wide temperature range. The SiCNWs@PyC core-shell nanostructure is a promising supercapacitor electrode material, offering valuable insights for the development of next-generation energy storage devices.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"3 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Broadening of infrared radiation band based on inorganic metamaterials for radiative cooling 基于无机超材料的辐射冷却红外波段展宽

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2025-05-31 DOI: 10.1016/j.jmat.2025.101093

Huan Liu, Yingxin Yang, Atsha Ambar, Dongdong Liang, Jie Ren, Zhiqiang Fan, Man Nie, Ying Sun, Cong Wang

{"title":"Broadening of infrared radiation band based on inorganic metamaterials for radiative cooling","authors":"Huan Liu, Yingxin Yang, Atsha Ambar, Dongdong Liang, Jie Ren, Zhiqiang Fan, Man Nie, Ying Sun, Cong Wang","doi":"10.1016/j.jmat.2025.101093","DOIUrl":"https://doi.org/10.1016/j.jmat.2025.101093","url":null,"abstract":"Radiative cooling (RC) represents a crucial heat dissipation method for spacecraft and electronic devices. In these applications, broader infrared radiation contributes to more efficient cooling. Inorganic materials are extensively employed due to their exceptional resistance to photothermal degradation. However, the narrow infrared intrinsic absorption peaks of these materials present a significant challenge in broadening their radiation bands. This study introduces an innovative square-column metamaterial (SCMM) developed through the integration of a metasurface with an inorganic multilayer film, specifically Si3N4/Al2O3/SiO2/Si3N4/Ag/(etched Si substrate), using optical etching technology. The incorporation of the metasurface structure extends and regulates the radiation band of the inorganic multilayer film from 8–13 μm to 8–20 μm. Through size adjustment of the square column, the emissivity in the 8–20 μm wavelength range increases from 80.3% to 92.1%. The achievement of broad and high infrared radiation is attributed to localized surface plasmon resonance and metal–insulator–metal cavities in the micrometer array. Moreover, the SCMM demonstrates excellent cooling characteristics in actual temperature measurements. This research offers an innovative approach for RC materials to address spectral requirements in specific applications.","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"9 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Realizing high thermoelectric performance of CuGaTe2 via CdTe-doping-driven band engineering and chemical bond modulation 通过掺杂cdte驱动的能带工程和化学键调制实现CuGaTe2的高热电性能

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2025-05-30 DOI: 10.1016/j.jmat.2025.101089

Sitong Luo , Yujin Wang , Jingxuan Liang , Yuntian Jiang , Zhibo Wei , Yifan Du , Liang Lv , Shuqi Zheng , Weiyu Song

{"title":"Realizing high thermoelectric performance of CuGaTe2 via CdTe-doping-driven band engineering and chemical bond modulation","authors":"Sitong Luo , Yujin Wang , Jingxuan Liang , Yuntian Jiang , Zhibo Wei , Yifan Du , Liang Lv , Shuqi Zheng , Weiyu Song","doi":"10.1016/j.jmat.2025.101089","DOIUrl":"10.1016/j.jmat.2025.101089","url":null,"abstract":"<div><div>CuGaTe2 is p-type thermoelectric material with high thermoelectric potential. However, its performance is hindered by its intrinsic high resistivity and thermal conductivity. In this study, a synergistic strategy combining band engineering and chemical bonding modulation is employed to simultaneously optimize the electrical and thermal transport properties of CuGaTe2. First-principles calculations reveal that Cd preferentially occupy Ga sites, leading to bandgap narrowing and increasing density of states near Fermi level. Consequently, both carrier concentration and density-of-states effective mass are simultaneously optimized, ultimately power factor reaches 1359 μW·m−1·K−2. Phonon dispersion analysis reveals that Cd doping induces acoustic-optical phonon avoided crossing behavior, decelerating phonon velocity. Combined with the increase of Grüneisen parameter and weakened chemical bonding, which significantly enhances lattice anharmonicity, leading to effectively reduce in lattice thermal conductivity. Microstructural characterization further reveals that CdTe doping leads to the formation of three-dimensional defect network consisting of point defects, dislocations, and stacking faults enhances phonon scattering. Ultimately, lattice thermal conductivity of doped sample is reduced to 0.81 W·m−1·K−1. Consequently, (CuGaTe2)0.9975(2CdTe)0.0025 sample achieves enhanced zT of 1.05 at 823 K. This work provides insights into the synergistic effects of band engineering and chemical bonding modulation, offering pathway for the design of thermoelectric materials.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 6","pages":"Article 101089"},"PeriodicalIF":8.4,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144176969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0