Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-02-11DOI: 10.1016/j.mtphys.2026.102043
Yu Wang , Xiao Li , Haowei Zhou , Zilin Huang , Moustafa Adel Darwish , M.M. Salem , Tao Zhou , Murat Yilmaz , Azim Uddin , Di Zhou
{"title":"Fe3O4-CNFs@MXene with encapsulated magnetic nanoparticles for tunable high-performance microwave absorption via dual electromagnetic wave loss pathways","authors":"Yu Wang , Xiao Li , Haowei Zhou , Zilin Huang , Moustafa Adel Darwish , M.M. Salem , Tao Zhou , Murat Yilmaz , Azim Uddin , Di Zhou","doi":"10.1016/j.mtphys.2026.102043","DOIUrl":"10.1016/j.mtphys.2026.102043","url":null,"abstract":"<div><div>Magnetic microwave absorption materials are widely applied in electromagnetic compatibility, national defense stealth, environmental protection, and other fields, serving as key materials to address the challenges posed by modern electromagnetic environments. However, the self-aggregation phenomenon of magnetic nanoparticles significantly limits further enhancement of their performance in electromagnetic wave absorption. To address this issue, this study proposes a preparation strategy for the controllable dispersion of magnetic nano-units. A core-shell carbon nanofibers (CNFs)-Fe<sub>3</sub>O<sub>4</sub>@MXene composite material was successfully fabricated using electrospinning technology, enabling the micro-scale controllable dispersion of magnetic nano-units, manifested as long-range isolation, short-range dispersion, and close packing. By simply adjusting the loading number of magnetic nano-units, different levels of magnetic loss can be regulated, thereby optimizing the microwave absorption performance of the composite material. Under conditions of 4 wt% Fe<sub>3</sub>O<sub>4</sub> filler and a 1.5 mm film thickness, the CNF-Fe<sub>3</sub>O<sub>4</sub>@MXene composite material achieved a high reflection loss (RL) of −70.87 dB and a wide effective absorption bandwidth (EAB) of 6.56 GHz. Additionally, radar cross-section (RCS) simulations confirmed the stealth performance of the composite material in real-world environments. Electromagnetic simulations further revealed the microscopic loss mechanisms responsible for the superior microwave absorption properties of CNF-Fe<sub>3</sub>O<sub>4</sub>@MXene. This study provides novel insights and strategies for the design and optimization of magnetic microwave absorption materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102043"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146152795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-02-13DOI: 10.1016/j.mtphys.2026.102051
Ling Li , Haohao Tang , Weiyue Wang , Qixuan Wang , Liguo Zhang , Xingqiang Shi , Qiancheng Zhu
{"title":"Photoelectrochemical kinetic modification of vanadium oxide using PEDOT:PSS for photo-rechargeable zinc-ion batteries","authors":"Ling Li , Haohao Tang , Weiyue Wang , Qixuan Wang , Liguo Zhang , Xingqiang Shi , Qiancheng Zhu","doi":"10.1016/j.mtphys.2026.102051","DOIUrl":"10.1016/j.mtphys.2026.102051","url":null,"abstract":"<div><div>An integrated energy conversion and storage device with only two electrodes is promising for direct solar to electrochemical energy storage. However, it is still limited by carrier recombination in photoelectrodes, hysteresis of ions transport dynamics and poor cyclic photo-stability. Herein, V<sub>2</sub>O<sub>5</sub> coated with PEDOT:PSS (V<sub>2</sub>O<sub>5</sub>@PTS) was designed as photocathode for photo-rechargeable aqueous zinc-ion batteries (PAZIBs). As a good electrons and holes transport media, PTS was found to significantly enhance the photoelectrochemical reaction kinetics, including high charge carrier separation efficiency and low zinc ions transport energy barrier in V<sub>2</sub>O<sub>5</sub> cathode, thus leading to high current density tolerance and obvious increase in capacity under illumination. Additionally, the PTS coating also protects V<sub>2</sub>O<sub>5</sub> from photo-corrosion and dissolution to obtain favorable cycling stability. Based on those merits, V<sub>2</sub>O<sub>5</sub>@PTS based PAZIBs nearly double its capacity (98% capacity rise) at 2 A g<sup>−1</sup>, and the capacity still maintains 82% after 300 cycles at 1A g<sup>−1</sup> under simulated sunlight irradiation. This work provides new view for development of integrated solar energy conversion and storage system.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102051"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-03-05DOI: 10.1016/j.mtphys.2026.102063
Tao Sun , Jianmei Yuan
{"title":"SPFlow: A flow-based symmetry-preserving generative model for crystalline materials","authors":"Tao Sun , Jianmei Yuan","doi":"10.1016/j.mtphys.2026.102063","DOIUrl":"10.1016/j.mtphys.2026.102063","url":null,"abstract":"<div><div>Efficient discovery of novel crystalline materials is key to advancing technologies in energy, electronics, and catalysis. Current deep learning-based crystal generation models mostly fail to explicitly incorporate symmetry constraints, resulting in generated crystal lacking symmetry. To this end, we propose SPFlow, a flow-based crystal generation framework, which explicitly models crystal symmetry by representing the crystal structure as asymmetric units in the unit cell and the symmetry transformation of their internal atoms. SPFlow utilizes conditional and discrete flow matching to construct a joint equivariant flow model that can simultaneously handle both continuous and discrete features. This model strictly follows crystal symmetry constraints during the generation process, enabling efficient generation of valid and symmetrical crystals. Experiments show that SPFlow generates diverse, symmetric, and synthesizable crystals while significantly outperforming baselines in inference speed. Furthermore, in conditional generation targeting formation energy, the model exhibits diverse generation capability and generalization potential, validating its practical value for inverse design of crystals.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102063"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147359800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-03-06DOI: 10.1016/j.mtphys.2026.102067
Zhenxi Dai , Junhua Huang , Huiqin Ma , Jiyong Feng , Xuebin Liu , Yuyuan Yang , Zhiping Zeng , Xuchun Gui
{"title":"Enhanced thermal stability of MXene-based memristor by sulfur incorporation for neuromorphic computing","authors":"Zhenxi Dai , Junhua Huang , Huiqin Ma , Jiyong Feng , Xuebin Liu , Yuyuan Yang , Zhiping Zeng , Xuchun Gui","doi":"10.1016/j.mtphys.2026.102067","DOIUrl":"10.1016/j.mtphys.2026.102067","url":null,"abstract":"<div><div>Driven by the demands of artificial intelligence (AI) and neuromorphic computing for efficient, brain-like information processing, memristors have become a key enabling technology, addressing the von Neumann bottleneck through in-memory computing. MXene-based memristors hold significant promise for neuromorphic computing, owing to their tunable electronic properties. However, traditional MXene-based memristors suffer from irreversible oxidative reactions at high temperatures, which undermines their performance. In this work, we report a thermally stable memristor by implementing a sulfur-doping strategy <em>via</em> chemical vapor deposition (CVD) on a wafer-scale MXene film. The S-doped Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> memristor exhibited a low cycle-to-cycle switching voltage variation coefficient (C<sub>v</sub> < 5%), significant on/off ratio, long retention (>10<sup>4</sup> s), and high operating temperature (80 °C). Moreover, the device demonstrated neuromorphic behaviors, including Paired-Pulse Facilitation (PPF) and Spike-Timing-Dependent Plasticity (STDP). Leveraging its tunable conductance and stable resistive switching, the device enabled the implementation of high-precision MNIST handwritten digit recognition (accuracy >94.8 %) and image processing functions. This work offers a solution to the thermal stability challenge in memristors, thereby facilitating their future integration into adaptive neuromorphic systems that must function reliably in complex and unpredictable environments.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102067"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147392481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Atomic-level engineering anisotropic thermal transport for directional heat dissipation in silicon electronics","authors":"Qikun Tian , Ailing Chen , Haofeng Qin , Ruyi Li , Yi Zhang , Yuting Jiang , Xiong Zheng , Zhenzhen Qin , Guangzhao Qin","doi":"10.1016/j.mtphys.2026.102049","DOIUrl":"10.1016/j.mtphys.2026.102049","url":null,"abstract":"<div><div>Anisotropic thermal management has emerged as a pivotal strategy for addressing heat dissipation bottlenecks in high-power integrated circuits, as it enables the balance between thermal conductivity and lateral heat transfer area. Yet the rational design of intrinsic anisotropy in elemental semiconductors, especially for the world's largest silicon-based industry, remains fundamentally challenging. Here, we demonstrate precise engineering of anisotropic thermal transport in pure silicon crystals through atomic spatial arrangement. By leveraging a high-accuracy machine learning neuroevolution potential (NEP) combined with first-principles calculations, we systematically investigate the thermal transport properties of three bulk single-crystal silicon allotropes of mC8-Si, oC24-Si, and tP6-Si with distinct atomic arrangement, and find the room-temperature thermal conductivity anisotropy ratios reach 1.7 (mC8-Si) and 2.3 (oC24-Si). In-depth analysis of phonon transport shows that the outstanding contribution of the optical branch is responsible for the intrinsic heat transfer anisotropy. Furthermore, finite element method simulations at the device scale confirm that atom-level engineering induced anisotropic thermal transport facilitates effective directional heat dissipation. The insight gained in this work opens new avenues for manipulating anisotropic thermal transport solely through atomic arrangement engineering, representing an external-factor-free strategy for efficient thermal management.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102049"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146152797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2025-12-01DOI: 10.1016/j.mtphys.2025.101967
Lu Chen , Lulu Fu , Zihao Guan , Fang Liu , Zhipeng Huang , Mark G. Humphrey , Chi Zhang
{"title":"Ultrafast optical nonlinearity in porphyrin-based covalent organic framework membrane via Cu(II)-mediated interfacial polymerization","authors":"Lu Chen , Lulu Fu , Zihao Guan , Fang Liu , Zhipeng Huang , Mark G. Humphrey , Chi Zhang","doi":"10.1016/j.mtphys.2025.101967","DOIUrl":"10.1016/j.mtphys.2025.101967","url":null,"abstract":"<div><div>Covalent organic frameworks (COFs) are emerging as attractive candidates for nonlinear optical (NLO) materials, owing to their high chemical stability, structural diversity, and design flexibility. However, the inherent insolubility, poor dispersion in common solvents, and pronounced light scattering of bulk COFs are extremely detrimental to their practical applications in NLO fields. Herein, we report the successful one-step synthesis of a Cu-porphyrin-based COF membrane, via liquid-liquid interfacial polymerization, without pre- or post-metallization modification (donated as TAPP-BDA-Cu COF). Under 35-fs (fs) ultrafast pulsed laser excitation, the TAPP-BDA-Cu COF membrane demonstrates outstanding NLO performance, exhibiting remarkable nonlinear optical absorption coefficients (<em>β</em><sub>eff</sub>) of 1557 ± 40.3 cm GW<sup>−1</sup> at 800 nm and 909 ± 23.1 cm GW<sup>−1</sup> at 515 nm, which surpass those of previously reported typical two-dimensional (2D) inorganic materials and 2D polymers. Furthermore, the TAPP-BDA-Cu COF membrane exhibits exceptional optical limiting (OL) performance, with ultralow threshold values of 2.75 mJ cm<sup>−2</sup> at 800 nm and 6.85 mJ cm<sup>−2</sup> at 515 nm, indicating its significant potential for practical OL applications. These superior NLO properties of the TAPP-BDA-Cu COF membrane can be attributed not only to its extended π-conjugated framework of the COF structure, which enhances π-electron delocalization across the system, but also to the coordination of Cu(II) ions with porphyrin units, enabling efficient metal-to-ligand electron transfer. This work develops a novel and straightforward synthetic strategy for fabricating porphyrin-based COF membranes as advanced NLO materials, but also provides meaningful guidance for the future development of COF-based materials in next-generation ultrafast photonic devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 101967"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145657434","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Emerging thermoregulating textile for energy exchange and personal thermal management","authors":"Tong Xue, Xuejingwen Zhang, Chaoyue Guo, Ruijie Ma, Weihan Tao, Siyu Qiang, Chaoxia Wang, Yunjie Yin","doi":"10.1016/j.mtphys.2026.102048","DOIUrl":"10.1016/j.mtphys.2026.102048","url":null,"abstract":"<div><div>Frequent extreme weather events pose significant threats to human health and thermal comfort. As the body's second layer of skin, textiles serve not only as the primary protective barrier but also as the critical interface for energy exchange between the human body and its surroundings. In recent years, various advanced personal thermal management (PTM) textiles have been proposed, designed to maintain the human body's temperature within a comfortable range. However, a lack of systematic classification and comprehensive review of these strategies hinders the iterative development of PTM textiles. Here, we review the latest advances in PTM textiles based on fundamental pathways of energy exchange between the human body and environment. After introducing the concept of thermal comfort and the mechanisms of energy transfer regulation through clothing, we systematically categorize and critically analyze PTM strategies based on radiation, conduction, convection, and moisture management. For each category, we explore the design principles, fabrication methods, and performance metrics of state-of-the-art textiles. The review concludes by discussing persistent challenges and future research directions, aiming to guide the development of next-generation, high-performance, and intelligent PTM systems.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102048"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146209073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-02-18DOI: 10.1016/j.mtphys.2026.102054
Yanxu Wang , Wu Gong , Delun Gong , Kun Zhang , Zhenquan Zhang , Stefanus Harjo , Loku Singgappulige Rosantha Kumara , Qiang Zhang , Wenjun Kuang , Rui Yang , Zhidong Zhang , Yulin Hao , Bing Li
{"title":"Durable elastocaloric alloys for wide-temperature range cooling","authors":"Yanxu Wang , Wu Gong , Delun Gong , Kun Zhang , Zhenquan Zhang , Stefanus Harjo , Loku Singgappulige Rosantha Kumara , Qiang Zhang , Wenjun Kuang , Rui Yang , Zhidong Zhang , Yulin Hao , Bing Li","doi":"10.1016/j.mtphys.2026.102054","DOIUrl":"10.1016/j.mtphys.2026.102054","url":null,"abstract":"<div><div>Solid-state elastocaloric refrigeration offers a zero global warming potential (GWP) potential alternative to vapor-compression systems, and also enabling efficient cooling for cryogenic applications, yet its practical deployment is constrained by the absence of high-performance elastocaloric materials with wide operational windows and extreme durability. Here, we report a polycrystalline titanium alloy (Ti-24Nb-4Zr-8Sn in wt%, Ti2448) that achieves elastocaloric effect with quasi-adiabatic temperature changes up to 4.2 K, across a wide temperature range from 298 to 38 K, with extrapolated reaching down to 1.59 K. The observed elastocaloric effect is attributed to a competition between phase transition entropy of BCC and orthorhombic phases and elastic entropy, as revealed by in-situ neutron and synchrotron X-ray diffractions. Critically, Ti2448 exhibits a tensile fatigue life exceeding 500,000 cycles at 137 K and combined with much higher corrosion resistance than commercial Ti-Ni alloys, the prototype of elastocaloric materials. Unlike complex single-crystal counterparts limited to lab-scale synthesis, Ti2448 leverages industrial-scale manufacturability, enabling its deployment as a candidate material for wide temperature cooling.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102054"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147404167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-02-12DOI: 10.1016/j.mtphys.2026.102050
Panjun Feng , Chenwei Yuan , Zheng Liu , Xiaoyan Pan , Miao Gao , Xun-Wang Yan , Fengjie Ma
{"title":"Quantum anomalous Hall effect with high Chern number in two dimensional ferromagnets Ti2TeSO","authors":"Panjun Feng , Chenwei Yuan , Zheng Liu , Xiaoyan Pan , Miao Gao , Xun-Wang Yan , Fengjie Ma","doi":"10.1016/j.mtphys.2026.102050","DOIUrl":"10.1016/j.mtphys.2026.102050","url":null,"abstract":"<div><div>Two-dimensional Chern insulators have emerged as crucial platforms for the realization of the quantum anomalous Hall effect, and as such have attracted significant interest in spintronics and topological quantum physics due to their unique coexistence of spontaneous magnetization and nontrivial topological characteristics. Nonetheless, substantial challenges persist in such systems, encompassing spin entanglement and the possession of only one edge state (Chern number <span><math><mi>C</mi></math></span>=1), which significantly hinder their practical applications. Herein, we propose a novel two-dimensional ferromagnetic half-semi-topological-metal, monolayer Ti<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>TeSO, that exhibits exceptional electronic properties. Its majority spin channel possesses only a pair of symmetry-protected linear intersection points at the Fermi level, while the states of minority one locate far away from the Fermi level. When spin–orbit coupling is included, a substantial band gap of <span><math><mo>∼</mo></math></span> 92.8 meV is induced at the linear intersection points. Remarkably, the emergence of dual dissipationless chiral edge channels and a quantized Hall conductivity plateau at 2<span><math><msup><mrow><mi>e</mi></mrow><mrow><mn>2</mn></mrow></msup></math></span>/<span><math><mi>h</mi></math></span> collectively establish monolayer Ti<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>TeSO as a high-Chern-number insulator with <span><math><mi>C</mi></math></span>=2. Furthermore, it is demonstrated that valley polarization can be achieved and controlled through the application of strain and the manipulation of the direction of magnetization. The first-principles calculations, in conjunction with Monte Carlo simulations, yield a Curie temperature of 170 K for monolayer Ti<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>TeSO, thereby indicating the plausibility of coexistence of valley polarization and topological states at temperatures well exceeding that of liquid nitrogen. These findings could provide a foundation for the development of multi-channels dissipationless transport devices and nonvolatile multistate memory architectures.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102050"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146208959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Materials Today PhysicsPub Date : 2026-03-01Epub Date: 2026-02-18DOI: 10.1016/j.mtphys.2026.102055
Vivek Gusain, Mohd Zeeshan, B.K. Mani
{"title":"Designing new Zintl phases SrBaX (X = Si, Ge, Sn) for thermoelectric applications using ab initio techniques","authors":"Vivek Gusain, Mohd Zeeshan, B.K. Mani","doi":"10.1016/j.mtphys.2026.102055","DOIUrl":"10.1016/j.mtphys.2026.102055","url":null,"abstract":"<div><div>Slack’s phonon-glass and electron-crystal concept has been the guiding paradigm for designing new thermoelectric materials. Zintl phases, in principle, have been shown as great contenders of the concept and thereby good thermoelectric candidates. With this as motivation, we design new Zintl phases SrBaX (X = Si, Ge, Sn) using state-of-the-art computational methods. Herein, we use first-principles simulations to provide key theoretical insights to thermal and electrical transport properties. Some of the key findings of our work feature remarkably low lattice thermal conductivities (<span><math><mo><</mo></math></span> 1 W m<sup>−1</sup> K<sup>−1</sup>), putting proposed materials among the well-known thermoelectric materials such as SnSe and other contemporary Zintl phases. We ascribe such low values to antibonding states induced weak bonding in the lattice and intrinsically weak phonon transport, resulting in low phonon velocities, short lifetimes, and considerable anharmonic scattering phase spaces. Besides, our results on electronic structure and transport properties reveal tremendous performance of SrBaGe (<span><math><mrow><mi>Z</mi><mi>T</mi><mo>∼</mo></mrow></math></span> 2.0 at 700 K), highlighting the relevance among state-of-the-art materials such as SnSe. Further, the similar performances for both <span><math><mi>p</mi></math></span>- and <span><math><mi>n</mi></math></span>-type dopings render these materials attractive from device fabrication perspective. We believe that our study would invite experimental investigations for realizing the true thermoelectric potential of SrBaX materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"62 ","pages":"Article 102055"},"PeriodicalIF":9.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146210034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}