Yingli Zhang , Haopeng Du , Dirui Wu , Jinxin Ge , Jiahao Song , Mengkang Xu , Qingjiao Huang , Jiangyu Li , Changjian Li
{"title":"Enhancing room temperature electron mobility at high carrier concentration in transparent BaSnO3/La:BaSnO3/BaSnO3 heterostructures","authors":"Yingli Zhang , Haopeng Du , Dirui Wu , Jinxin Ge , Jiahao Song , Mengkang Xu , Qingjiao Huang , Jiangyu Li , Changjian Li","doi":"10.1016/j.jmat.2025.101054","DOIUrl":"10.1016/j.jmat.2025.101054","url":null,"abstract":"<div><div>Transparent conducting oxides are increasingly important for optoelectronic and thin film transistor applications. La doped BaSnO<sub>3</sub> is a strong candidate for its high transparency, high carrier concentration, high mobility and abundancy. However, due to the lack of lattice-matched substrates, the mobility of La:BaSnO<sub>3</sub> remains inferior to single crystals. Here, by constructing a novel approach <em>via</em> delta doping La:BaSnO<sub>3</sub> in a BaSnO<sub>3</sub>/La:BaSnO<sub>3</sub>/BaSnO<sub>3</sub> (BSO/LBSO/BSO) heterostructure, we achieved room temperature mobility enhancement up to 110 cm<sup>2</sup>⸱V<sup>−1</sup>⸱s<sup>−1</sup> while keeping the high carrier concentration at 5 × 10<sup>20</sup> cm<sup>−3</sup>, reaching to the highest electrical conductivity in BaSnO<sub>3</sub> based systems. The mobility is enhanced more than 100% compared to our La:BaSnO<sub>3</sub> films, which is among the highest mobility in BaSnO<sub>3</sub> based films and heterostructures. From atomic structural investigations, we found that both (1) the carrier confinement due to delta doping and (2) dislocation-free La:BaSnO<sub>3</sub> conducting channel, revealed by atomic resolution scanning transmission electron microscopy (STEM) studies, are responsible for mobility enhancement. The enhanced mobility from heterostructure approach is widely applicable for transparent electrodes and high current thin film transistor applications.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101054"},"PeriodicalIF":8.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Weifeng Zhang , Jikang Xu , Yongrui Wang , Yinxing Zhang , Yu Wang , Pengfei Li , Yongqing Jia , Zhen Zhao , Changliang Li , Biao Yang , Yue Hou , Zhenqiang Guo , Zeze Huang , Yincheng Qi , Xiaobing Yan
{"title":"Nanoscaffold Ba0.6Sr0.4TiO3:Nd2O3 ferroelectric memristors crossbar array for neuromorphic computing and secure encryption","authors":"Weifeng Zhang , Jikang Xu , Yongrui Wang , Yinxing Zhang , Yu Wang , Pengfei Li , Yongqing Jia , Zhen Zhao , Changliang Li , Biao Yang , Yue Hou , Zhenqiang Guo , Zeze Huang , Yincheng Qi , Xiaobing Yan","doi":"10.1016/j.jmat.2025.101051","DOIUrl":"10.1016/j.jmat.2025.101051","url":null,"abstract":"<div><div>Recent advancements in AI have spurred interest in ferroelectric memristors for neuromorphic chips due to their ability to precisely control resistive states through polarization flip-flop without electroforming. However, oxygen vacancies in these devices often cause high leakage current, low endurance, and dispersed switching voltages. Here, we introduce a silicon-based integrated (Ba<sub>0.6</sub>Sr<sub>0.4</sub>TiO<sub>3</sub>)<sub>0.5</sub>(Nd<sub>2</sub>O<sub>3</sub>)<sub>0.5</sub> (BSTN) nanoscaffolded ferroelectric thin film memristor with a vertically self-assembled nanocomposite structure (VSNs) optimally oriented on La<sub>0.67</sub>Sr<sub>0.33</sub>MnO<sub>3</sub>/SrTiO<sub>3</sub>/P<img>Si substrates. This device demonstrates a widely tunable ferroelectric domain range (0°–180°), high remnant polarization (21.04 μC/cm<sup>2</sup>), and a greater number of unitary states (16 states or 4 bits). It exhibits high durability, enduring over 10<sup>9</sup> switching cycles. The switching mechanism combines ferroelectric polarization and oxygen vacancy migration, enabling the simulation of biological synaptic functions via bi-directional conductance tunability. Additionally, we implemented a low-power (0.57 pJ per event) multi-factor secure encryption system for smart locks using 16×16 BSTN memristor crossbar arrays and a pressure sensor. Under multiple factors (disordered inputs, specific users, and corresponding passwords) the system recognized passwords with 97.6% accuracy and a 3.8% loss rate after 500 iterations. Overall, this work establishes a robust foundation for advancing multilevel storage, neuromorphic computing, and AI chip applications based on ferroelectric memristors.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101051"},"PeriodicalIF":8.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xuyao Tang , Zimeng Hu , Vladimir Koval , Harry Baxter , Mirva Eriksson , Richard Whiteley , Krishnarjun Banerjee , Giuseppe Viola , Bin Yang , Haixue Yan
{"title":"Relationships between structure and properties in commercial lead zirconate titanate (PZT) piezoceramics","authors":"Xuyao Tang , Zimeng Hu , Vladimir Koval , Harry Baxter , Mirva Eriksson , Richard Whiteley , Krishnarjun Banerjee , Giuseppe Viola , Bin Yang , Haixue Yan","doi":"10.1016/j.jmat.2025.101052","DOIUrl":"10.1016/j.jmat.2025.101052","url":null,"abstract":"<div><div>Lead zirconate titanate (PZT) ceramics are the most widely used commercial piezoelectric ceramics. However, the relationships between structure and properties are still not completely clarified. In this work, a broad investigation is carried out on commercial PZT 5A, 5H and 4D ceramics. X-ray diffraction revealed that these compounds mainly contain a mixture of <em>P</em>4<em>mm</em> and <em>C</em>1<em>m</em>1 phases at room temperature, and poling induces an increased unit cell distortion in both phases and a higher content of the monoclinic phase. In the poled samples, the Curie point shifts towards lower temperatures, contradicting the Abrahams-Kurtz-Jamieson (AKJ) relation for distorted displacive ferroelectrics. The discordance in the phase transition behavior can be attributed to the decreased domain wall density in the PZT systems. Furthermore, the observed increase of the dielectric permittivity from radiofrequency to the THz range is explained by the increase of the ferroelectric distortion associated with the field-induced transitions and decreased domain wall density. A parameter <em>ψ</em> was introduced to characterize the asymmetry of ferroelectric hysteresis loops. The higher <em>ψ</em> value of the hard PZT 4D ceramic compared to that of soft PZT 5A and 5H is attributed to the pinning effect of oxygen vacancies on domain walls.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101052"},"PeriodicalIF":8.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143598832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhefei Sun , Zhiwen Zhang , Shenghui Zhou , Weicheng Liu , Jianhui Liu , Quanzhi Yin , Jianhai Pan , Xiaoyu Wu , Zilong Zhuang , Dong-Liang Peng , Qiaobao Zhang
{"title":"Effective binding sufficiently-small SiO2 nanoparticles within carbon nanosheets framework enables a high-performing and durable anode for lithium-ion batteries","authors":"Zhefei Sun , Zhiwen Zhang , Shenghui Zhou , Weicheng Liu , Jianhui Liu , Quanzhi Yin , Jianhai Pan , Xiaoyu Wu , Zilong Zhuang , Dong-Liang Peng , Qiaobao Zhang","doi":"10.1016/j.jmat.2025.101053","DOIUrl":"10.1016/j.jmat.2025.101053","url":null,"abstract":"<div><div>Silica (SiO<sub>2</sub>), with its high theoretical capacity and abundance, holds great potential as anode material for lithium-ion batteries (LIBs). However, its practical application is hindered by inherently low conductivity and significant volume change during cycling. In this work, we present a simple yet effective strategy to address these challenges by homogeneously binding high-density, ultra-small SiO<sub>2</sub> nanoparticles within a carbon nanosheet framework (denoted as SiO<sub>2</sub>@CNS). In this design, densely packed sufficiently-small SiO<sub>2</sub> nanoparticles (about 6 nm) ensure high electrochemical reactivity, while the conductive and flexible CNS matrix facilitates rapid ion/electron transfer and buffers volume changes during cycling. As a result, the SiO<sub>2</sub>@CNS anode delivers a remarkable capacity of 607.3 mA⸱h/g after 200 cycles at 0.1 A/g, superior rate capability (407.4 mA⸱h/g at 2 A/g) and outstanding durability, retaining 93.1% of its capacity after 2000 cycles at 1 A/g. <em>In-situ</em> transmission electron microscopy and <em>ex-situ</em> microscopic and spectroscopic analyses reveal moderate volume variation and exceptional structural stability during cycling, supported by the formation of a robust solid-electrolyte interphase that underpins its long-lasting performance. Full cells paired with commercial LiFePO<sub>4</sub> cathode exhibit outstanding rate and cycling performance. This work provides valuable insights into developing highly-efficient SiO<sub>2</sub>-based anodes for high-performance LIBs.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101053"},"PeriodicalIF":8.4,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143589983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Congcong Wang , Yu Meng , Cuilu Xi , Yinyan Li , Jianbin Zhang , Junqiang Dong , Yanbang Lian , Shiqing Xu , Gongxun Bai , Xin Sun
{"title":"Laser driven 2D heterostructure nanocomposite membranes with bimodal photothermal and photodynamic functions","authors":"Congcong Wang , Yu Meng , Cuilu Xi , Yinyan Li , Jianbin Zhang , Junqiang Dong , Yanbang Lian , Shiqing Xu , Gongxun Bai , Xin Sun","doi":"10.1016/j.jmat.2025.101050","DOIUrl":"10.1016/j.jmat.2025.101050","url":null,"abstract":"<div><div>To ablate tumor tissues safely and efficiently occupy a high priority in physical cancer therapy. However, it is still a challenge to realize high conversion efficiency of photothermal reagents and multi-functions with low health risks. Herein, nano-heterostructure membrane was synthesized by composting MoSe<sub>2</sub>:Nd nanosheets and graphene nanoflakes for improving the therapy efficiency and efficacy. It not only exerts fulfilling photothermal behaviors under 808 nm laser excitation, but also exhibits outstanding laser-induced photodynamic performance due to photogenerated carriers transfer from unique physical heterostructure. With bimodal photothermal/photodynamic therapy potential, the heterojunction structure is incorporated into the polydimethylsiloxane (PDMS) film and subcutaneously implanted into animate bodies, which further facilitate biomedical safety and experiment operability in tumor treatments, cutting off the possible risks arising from direct injection. <em>In vitro</em> photothermal properties and biomedical experiments strongly proof the composite film can exert intense photothermal response at laser excitation and possess considerably satisfactory biocompatibility, effectively eliminating tumor tissues without undesirable damage and pathological changes to normal organs.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101050"},"PeriodicalIF":8.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143576107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jia Wang, Yuanbo Zhang, Zijian Su, Qiuyu Li, Tao Jiang
{"title":"Enhancing catalytic CO2 reduction to carbon performance of nano-MnFe2O4 prepared from high-silica manganese ores via MgO phase reconstruction strategy","authors":"Jia Wang, Yuanbo Zhang, Zijian Su, Qiuyu Li, Tao Jiang","doi":"10.1016/j.jmat.2025.101045","DOIUrl":"10.1016/j.jmat.2025.101045","url":null,"abstract":"<div><div>Silicon (Si) has been proven to significantly enhance CO<sub>2</sub> reduction efficiency of numerous catalysts. However, the lack of research on Si's effect on manganese ferrite catalytic performance presents a challenge in using high-silica manganese ore to prepare cost-effective, efficient manganese-based ferrite decarbonization catalysts. This work prepared Nano-MnFe<sub>2</sub>O<sub>4</sub> materials containing 0.0%–9.3%Si (2.3% increments, mass fraction) by solid-phase synthesis (1300 °C, air) and nano-grinding. The effect, mechanism, and enhancement strategy of Si on the low-temperature catalytic reduction of CO<sub>2</sub> to carbon (C) performance of Nano-MnFe<sub>2</sub>O<sub>4</sub> were systematically investigated. Results showed that introducing Si transformed Nano-MnFe<sub>2</sub>O<sub>4</sub> into Nano-Mn<sub><em>X</em></sub>Fe<sub>3–<em>X</em></sub>O<sub>4</sub> (0.75 < <em>X</em> < 1.00) with degraded catalysis and Nano-Fe<sub><em>Y</em></sub>Mn<sub><em>Z</em></sub>SiO<sub>4</sub> with almost no activity, lowering CO<sub>2</sub> reduction to C from 5.55 mmol/g to 2.81 mmol/g. Increasing Si concentration simultaneously decreased the content and <em>X</em>-value of Nano-Mn<sub><em>X</em></sub>Fe<sub>3-<em>X</em></sub>O<sub>4</sub>, causing fewer oxygen vacancies and declined CO<sub>2</sub> reduction. A phase reconstruction strategy to eliminate Si impact and enhance catalysis was proposed, <em>i.e.</em>, adding MgO, increasing Mn/Fe ratio, and nano-grinding followed by magnetic separation. Nano-Mg<sub>0.19</sub>Mn<sub>1.70</sub>Fe<sub>1.11</sub>O<sub>4</sub> reconstructed from Nano-MnFe<sub>2</sub>O<sub>4</sub> with 2.3% Si exhibited 8.82 mmol/g CO<sub>2</sub> reduction and 100% carbon conversion at 350 °C. Mg<sup>2+</sup> doping strengthened the conversion of Mn<sup>2+</sup> to highly catalytically active Mn<sup>3+</sup> and Mn<sup>4+</sup> ions, increasing oxygen vacancies and electron transport for C=O rupture.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101045"},"PeriodicalIF":8.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143576387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Harness the internal stress in ceramics","authors":"Lianmeng Zhang","doi":"10.1016/j.jmat.2025.101043","DOIUrl":"10.1016/j.jmat.2025.101043","url":null,"abstract":"<div><div>Internal stress engineering has demonstrated remarkable potential in enhancing the mechanical and functional properties of ceramics. However, conventional regulation strategies relying on mismatch of thermal expansion coefficient encounter great challenges in terms of precise stress modulation and material selection. Recently, a novel internal stress regulation approach exploiting the mismatch of elastic modulus has been proposed to effectively break these limitations. Through precisely controlled external pressure during cold sintering process, the incorporated secondary phase with ultra-high modulus enables the creation of tunable internal stress reaching gigapascal in the matrix. This stress engineering strategy gives rise to significantly enhanced mechanical properties and unique functional characteristics of the ceramic matrix, which might greatly influence the future design of high-performance ceramic composites.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101043"},"PeriodicalIF":8.4,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143569669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Lei Chen , Qingyi Kong , Qinchen Liu , Sijia Huo , Mingxuan Mao , WeiWei Sun , Yujin Wang , Yu Zhou
{"title":"Covalent bonds enhancing and microstructure evolution induced by carbon content in multi-component (TiZrNbMo)Cx ceramics","authors":"Lei Chen , Qingyi Kong , Qinchen Liu , Sijia Huo , Mingxuan Mao , WeiWei Sun , Yujin Wang , Yu Zhou","doi":"10.1016/j.jmat.2025.101048","DOIUrl":"10.1016/j.jmat.2025.101048","url":null,"abstract":"<div><div>The mechanism underlying the influence of carbon vacancies on the comprehensive properties of multi-component carbide ceramics has been thoroughly investigated. A series of (TiZrNbMo)C<sub><em>x</em></sub> ceramics with varying carbon content were fabricated using spark plasma sintering (SPS). Detailed examinations were conducted on the phase composition, microstructure evolution, as well as mechanical and thermal properties, in response to carbon content variation. The variations in bonding states and charge distribution were calculated to elucidate the mechanism through the influence of carbon vacancies. The observed nano hardness peak of (33.3 ± 0.4) GPa in the C0.75-22 sample is attributed to the enhanced strength of the M−C covalent bond induced by the presence of carbon vacancies. Moreover, the exceptional lattice stability and resistance to compression were further validated through theoretical simulations of compression deformation performed <em>via</em> <em>ab initio</em> molecular dynamics (AIMD). Additionally, the presence of carbon vacancies was found to enhance the phonon and electron scattering, and thus led to reduce the thermal conductivities.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101048"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143546442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Caizhen Wu , Xin Zhang , Yingjie Zhang , Wensheng Ma , Degang Zhao , Bingbing Ren , Zhonghua Zhang , Yan Wang
{"title":"Mechanical alloyed FeCoNiMoM (M=Cr, cu) high-entropy alloy powders as electrocatalysts for oxygen evolution reaction","authors":"Caizhen Wu , Xin Zhang , Yingjie Zhang , Wensheng Ma , Degang Zhao , Bingbing Ren , Zhonghua Zhang , Yan Wang","doi":"10.1016/j.jmat.2025.101046","DOIUrl":"10.1016/j.jmat.2025.101046","url":null,"abstract":"<div><div>Here, micron-sized high-entropy alloy (HEA) electrocatalysts (FeCoNiMoCr, Cr-HEA; FeCoNiMoCu, Cu-HEA) with dual-phase heterostructures were fabricated by mechanical alloying and subsequently loaded onto nickel foam (NF) to form the working electrode, exhibiting excellent oxygen evolution reaction (OER) performance. Specifically, the Cr-HEA/NF exhibits an overpotential of 271 mV at current density of 10 mA/cm<sup>2</sup> and a small Tafel slope of 69.1 mV/dec in 1 mol/L KOH solution, outperforming the performance of Cu-HEA/NF, commercial RuO<sub>2</sub>/NF and bare NF. HEA catalysts achieve outstanding long-term stability, as evidenced by chronopotentiometry (1 mol/L KOH for 48 h @10 mA/cm<sup>2</sup> and 6 mol/L KOH at 85 °C for 100 h @500 mA/cm<sup>2</sup>) and chronoamperometry (1 mol/L KOH for 100 h @100 mA/cm<sup>2</sup>). The impressive OER activity and stability of Cr-HEA can be attributed to the highly heterogeneous nested interfaces between amorphous and metastable nanocrystals, as well as the in-situ formation of multiphase structures. Notably, both density functional theory calculations and experimental results demonstrate that the synergistic interactions among the metal active sites in HEA collectively regulate the adsorption and desorption of oxygen-containing intermediates, thereby enhancing the OER catalytic activity. Specifically, the Cr-HEA presents a lower Gibbs free energy change during the transformation from O∗ to OOH∗, resulting in a reduced overpotential.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101046"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143546439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Peng Chen , Chun Yan , Yanci Yan , Hong Wu , Guang Han , Denghang Li , Wei Dong , Bin Zhang , Xu Lu , Dengfeng Li , Yun Zhou , Xiaoyuan Zhou , Guoyu Wang
{"title":"Enhancing thermoelectric performance of GeSb4Te7 single crystals through synergistic band and point defect engineering","authors":"Peng Chen , Chun Yan , Yanci Yan , Hong Wu , Guang Han , Denghang Li , Wei Dong , Bin Zhang , Xu Lu , Dengfeng Li , Yun Zhou , Xiaoyuan Zhou , Guoyu Wang","doi":"10.1016/j.jmat.2025.101047","DOIUrl":"10.1016/j.jmat.2025.101047","url":null,"abstract":"<div><div>GeSb<sub>4</sub>Te<sub>7</sub>, a quasi-two-dimensional semiconductor, exhibits high potential in thermoelectric applications. Herein, efficacious Yb/In co-doping has been realized in the GeSb<sub>4</sub>Te<sub>7</sub> single crystals prepared by the slow-cooling method to enhance their thermoelectric properties. DFT calculations demonstrate that the inherently low lattice thermal conductivity of GeSb<sub>4</sub>Te<sub>7</sub> is associated with its low phonon group velocities and strong lattice anharmonicity. Yb doping at Ge sites significantly lowers the lattice thermal conductivity, primarily by promoting phonon scattering from point defects. Furthermore, In doping creates an impurity band, leading to a distortion in the density of states (DOS) near the Fermi level and contributing to enhanced Seebeck coefficient. Benefiting from enhanced electrical properties and decreased thermal conductivity, the <em>zT</em> of Yb/In co-doped samples is markedly improved: Ge<sub>0.95</sub>Yb<sub>0.02</sub>In<sub>0.03</sub>Sb<sub>4</sub>Te<sub>7</sub> single-crystal sample obtains a record peak <em>zT</em> (0.81) at 673 K and maintains an average <em>zT</em> (0.55) between 323 K and 773 K, signifying a rise of 62% and 83%, respectively, compared with the pristine GeSb<sub>4</sub>Te<sub>7</sub>. This study proposes a novel strategy to boost the thermoelectric properties of layered-structured GeSb<sub>4</sub>Te<sub>7</sub> compounds.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 5","pages":"Article 101047"},"PeriodicalIF":8.4,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143560855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}