Materials Today PhysicsPub Date : 2026-05-01Epub Date: 2026-04-24DOI: 10.1016/j.mtphys.2026.102106
Dawei He , Xindeng Lv , Yu Huang , Qinghong Gu , Weihao Jia , Yunfeng She , Jie Fu , Yanping Huang , Tian Cui
{"title":"Robust superconducting stability realized in ternary lanthanum superhydride under high pressure","authors":"Dawei He , Xindeng Lv , Yu Huang , Qinghong Gu , Weihao Jia , Yunfeng She , Jie Fu , Yanping Huang , Tian Cui","doi":"10.1016/j.mtphys.2026.102106","DOIUrl":"10.1016/j.mtphys.2026.102106","url":null,"abstract":"<div><div>Ternary hydrides currently remain a powerful platform for exploring superconductors with superior properties. Beyond achieving superior superconducting properties, such as a high upper critical magnetic field [<em>μ</em><sub>0</sub><em>H</em><sub><em>c</em>2</sub>(0)], also offer great possibility for future practical applications. In this work, we successfully synthesized the ternary hydride <em>C</em>2/<em>m</em>-(La, Hf)H<sub>10</sub> under moderate pressure with excellent properties. High-pressure electrical transport measurements reveal that <em>C</em>2/<em>m</em>-(La, Hf)H<sub>10</sub> exhibits a maximum superconducting transition temperature (<em>T</em><sub>c</sub>) of 240 K at 162 GPa. Notably, with the incorporation of Hf atom, the <em>μ</em><sub>0</sub><em>H</em><sub><em>c</em>2</sub>(0) reaches 352 T at 150 GPa, representing a 164% enhancement over LaH<sub>10</sub>. Based on fits of the available magnetic measurement data using the WHH model, the extrapolated <em>μ</em><sub>0</sub><em>H</em><sub><em>c</em>2</sub>(0) value for the La-Hf-H system stands among the highest reported for hydride superconductors characterized by this method. This study reports the synthesis of the <em>C</em>2/<em>m</em> phase in ternary lanthanum-based hydrides, a process that does not rely on the decompression-induced transformation of the cubic phase. This finding provides a new approach for modulating the superconducting properties of hydrides. The results demonstrate that moderate doping with heavy elements can break through the bottleneck of the upper critical magnetic field while maintaining a high <em>T</em><sub>c</sub>, offering crucial experimental evidence and design concept for developing high-performance superconducting materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102106"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147851887","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 : 2026-05-01Epub Date: 2026-04-25DOI: 10.1016/j.mtphys.2026.102109
Lu Yin , Xiaojiang Mu , Hongxia Luo, Yitong Wang, Fan Zhang, Zhimiao Lu, Xiaoyang Wang, Lei Miao
{"title":"Salt-confined hierarchical porous carbons for efficient solar-driven atmospheric water harvesting","authors":"Lu Yin , Xiaojiang Mu , Hongxia Luo, Yitong Wang, Fan Zhang, Zhimiao Lu, Xiaoyang Wang, Lei Miao","doi":"10.1016/j.mtphys.2026.102109","DOIUrl":"10.1016/j.mtphys.2026.102109","url":null,"abstract":"<div><div>Atmospheric water harvesting (AWH) based on sorption-desorption cycles offers a viable route for decentralized freshwater production, yet its efficiency is often limited by the trade-off between water uptake, vapor transport, and energy-efficient regeneration. Herein, a series of chitosan-derived, salt-confined hierarchical porous carbons (PCa-X) are prepared via freeze-drying, CaCl<sub>2</sub> impregnation, and carbonization, enabling coordinated regulation of pore architecture, surface polarity, and photothermal behavior. Moderate CaCl<sub>2</sub> loading induces an interconnected hierarchical pore network with uniformly confined hygroscopic sites, whereas excessive salt incorporation leads to partial pore densification and restricted vapor accessibility. The optimized PCa-20 exhibits rapid water-vapor uptake across a wide humidity range, achieving 0.35, 0.75, and 1.2 g g<sup>−1</sup> at 30%, 60%, and 90% relative humidity, respectively. Owing to its defect-rich carbon framework, PCa-20 shows efficient solar-driven heating, reaching surface temperatures of ∼85 °C under 2.0 kW m<sup>−2</sup> irradiation and enabling fast, reversible water release. Outdoor tests demonstrate autonomous day-night operation with an average daily water collection of ∼1.24 g g<sup>−1</sup> and negligible Ca<sup>2+</sup> leaching. This work provides a scalable strategy for practical AWH through salt-confined photothermal porous carbons.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102109"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147799737","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 : 2026-05-01Epub Date: 2026-05-05DOI: 10.1016/j.mtphys.2026.102121
Gongwei Hu , Yihan Zhang , Xiaoyu Lu , Yanshan Xiao , Junjun Hu , Chao Yong , Lijie Li , Wei Huang , Fobao Huang
{"title":"Polarization-dimension competition in centrosymmetric flexoelectronic transistors","authors":"Gongwei Hu , Yihan Zhang , Xiaoyu Lu , Yanshan Xiao , Junjun Hu , Chao Yong , Lijie Li , Wei Huang , Fobao Huang","doi":"10.1016/j.mtphys.2026.102121","DOIUrl":"10.1016/j.mtphys.2026.102121","url":null,"abstract":"<div><div>Flexoelectricity that polarizes crystal by strain gradient offers an emerging interface engineering for the development of all-material functional electronics. As a new device paradigm, flexoelectronics enables the enhancement of electromechanical coupling in centrosymmetric semiconductors, however, the underline modulation is still required further understood. Here, we present a theoretical study of charge transport in silicon-based flexoelectronic transistors subjected to nanoscale tip loading. The results suggest that the mechanical load governs the current through two coupled mechanisms: strain-gradient-induced flexoelectric polarization that tunes the interfacial barrier, and load-dependent contact enlargement that introduces an additional, often non-negligible, dimensional contribution to conduction. These two effects act in opposite roles for p- and n-type devices, which causes a unique polarization–dimension competition for transport modulation. Moreover, increasing the tip radius weakens the polarization-driven modulation while strengthening the dimensional effect, providing a straightforward strategy to boost strain sensitivity via geometry design. These findings identify a distinctive regulation paradigm in flexoelectronic transistors and provide practical guidance for device optimization through geometry engineering.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102121"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147991077","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 : 2026-05-01Epub Date: 2026-04-27DOI: 10.1016/j.mtphys.2026.102115
Gang Li , Yanan Shen , Yuchang Xue , Zining Xue , Chenggang Li , Pengyu Zhang , Xiao Yang , Yujie Xu , Xinghua Zheng , Haisheng Chen , Ting Zhang
{"title":"Progress in passive daytime radiative cooling of fibers and textiles","authors":"Gang Li , Yanan Shen , Yuchang Xue , Zining Xue , Chenggang Li , Pengyu Zhang , Xiao Yang , Yujie Xu , Xinghua Zheng , Haisheng Chen , Ting Zhang","doi":"10.1016/j.mtphys.2026.102115","DOIUrl":"10.1016/j.mtphys.2026.102115","url":null,"abstract":"<div><div>Excessive carbon emissions from energy consumption intensify the greenhouse effect and increase the frequency of extreme heat events, posing health risks to individuals engaged in daytime outdoor activities. Consequently, energy-free personal thermal management technologies have attracted growing attention. Passive daytime radiative cooling (PDRC) is a cooling method that provides high solar reflectance during the day and utilizes an object's intrinsic thermal radiation to emit its own energy into outer space (∼3 K) without consuming any external energy. In recent years, significant advances in PDRC have been reported in applications including buildings, electronic devices, and personal thermal management. However, systematic reviews focusing on PDRC textiles remain limited, and many laboratory-developed systems still fall short of practical cooling requirements. Herein, we introduce the fundamental principles of PDRC and summarize recent progress in wearable PDRC textiles from the perspective of fiber fabrication techniques, with particular emphasis on material selection and structural design strategies. Furthermore, key challenges in textile applications are discussed, and thermal drawing is highlighted as a promising strategy for constructing micro/nanostructures, offering a scalable route toward sustainable and multifunctional radiative cooling fibers.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102115"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147755076","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 : 2026-05-01Epub Date: 2026-05-08DOI: 10.1016/j.mtphys.2026.102120
Yuxuan Gu , Rui Chen , Yageng Bai , Fengyu Wen , Yashu He , Jierun Ma , Haoyuan Tan , Yifan Wang , Pengbo Lian , Jianxin Mu
{"title":"A zero-energy dual-mode thermoregulator: A robust Janus film for switchable radiative cooling and solar heating","authors":"Yuxuan Gu , Rui Chen , Yageng Bai , Fengyu Wen , Yashu He , Jierun Ma , Haoyuan Tan , Yifan Wang , Pengbo Lian , Jianxin Mu","doi":"10.1016/j.mtphys.2026.102120","DOIUrl":"10.1016/j.mtphys.2026.102120","url":null,"abstract":"<div><div>This study introduces a Janus composite film designed for dual-mode thermal management to address global energy needs and climate challenges through a combination of passive daytime radiative cooling and solar heating. The film incorporates aramid nanofibers to enhance the processing of a polyether ether ketone (PEEK) matrix. It also strategically arranges mica, hexagonal boron nitride, graphene nanoplatelets, and multi-walled carbon nanotubes to create a bi-modal packing network. The resulting composite film demonstrates remarkable bidirectional thermal regulation, achieving a sub-ambient radiative cooling of 7.24 °C and an above-ambient solar heating of 10.46 °C, alongside anisotropic in-plane thermal conductivity of 3.58 W m<sup>−1</sup> K<sup>−1</sup>. Theoretical calculations indicate significant radiative powers: 59.44 W m<sup>−2</sup> for daytime cooling, 107.82 W m<sup>−2</sup> for nighttime cooling, and 496.97 W m<sup>−2</sup> for daytime heating. Meanwhile, EnergyPlus simulations reveal considerable potential for energy savings in building applications. By harmonizing opposing thermal regulation mechanisms within a single PEEK-based composite, this research advances the design of multifunctional materials for climate-responsive technologies, providing a practical solution to reduce fossil fuel dependence while maintaining thermal comfort in various operational scenarios. The outstanding thermal stability and weather resistance of PEEK matrices also present a potential for composite materials to be applied in extreme environments such as aerospace.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102120"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147991076","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 : 2026-05-01Epub Date: 2026-04-24DOI: 10.1016/j.mtphys.2026.102108
Fang Ren , Dandan Zhang , Tong Wu , Lunwu Wang , Ze Zong , Miao Liu , Zhengzheng Guo , Lingxiao Zhang , Yanling Jin , Siyu Wang , Dingxiang Yan , Penggang Ren
{"title":"Multifunctional shape memory composites for excellent microwave absorption at Ku band","authors":"Fang Ren , Dandan Zhang , Tong Wu , Lunwu Wang , Ze Zong , Miao Liu , Zhengzheng Guo , Lingxiao Zhang , Yanling Jin , Siyu Wang , Dingxiang Yan , Penggang Ren","doi":"10.1016/j.mtphys.2026.102108","DOIUrl":"10.1016/j.mtphys.2026.102108","url":null,"abstract":"<div><div>Traditional microwave-absorbing materials (MAMs) are mostly sprayed onto the surfaces of protected objects, generally inflexible, high manufacturing costs, especially limited adaptability to complex and changing operational environments. Therefore, it is imperative to design novel MAMs to overcome the above challenges. In this work, we develop a thermally-driven shape memory foam based on MXene/MWCNT-Co@C/polycaprolactone(PCL), which exhibits excellent microwave absorption performance. MXene and MWCNT-Co@C hybrids are semi-embedded in the skeleton of PCL foam, which is prefabricated by using a salt-templating method. Leveraging the shape memory effect of PCL, the dielectric-magnetic synergy of MXene/MWCNT-Co@C, and a unique semi-embedded porous structure, the composite foam exhibits excellent microwave absorption performance, with a relatively thin thickness of 1.98 mm and a broad effective absorption bandwidth (EAB) of 4.6 GHz. The optimal radar cross-section (RCS) reduction reaches 37.9 dB m<sup>2</sup> at a detection angle of 0°. Notably, the shape memory capability of PCL enables the material to adapt its configuration to the incidence angle of electromagnetic waves (EMWs), thereby maximizing wave absorption. Such intelligent microwave-absorbing materials show promising potential for applications in adaptive stealth skins, tunable electromagnetic shielding, and related fields.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102108"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147799728","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 : 2026-05-01Epub Date: 2026-04-27DOI: 10.1016/j.mtphys.2026.102112
Zebin Guo , Haojie Lai , Weizhi Yu , Yuxin Yang , Xin Xu , Hai Zhou
{"title":"High sensitivity and ultra-low detection limit of Visible-NIR photodetectors based on InSe/2D Ruddlesden–Popper perovskite van der Waals heterostructure","authors":"Zebin Guo , Haojie Lai , Weizhi Yu , Yuxin Yang , Xin Xu , Hai Zhou","doi":"10.1016/j.mtphys.2026.102112","DOIUrl":"10.1016/j.mtphys.2026.102112","url":null,"abstract":"<div><div>The scarcity of stable p-type two-dimensional (2D) materials hinders the realization of high-performance 2D van der Waals (vdW) heterostructure devices. Layered 2D Ruddlesden-Popper perovskite (2DRP) materials have emerged as an ideal platform for fabricating vdW heterojunctions owing to their high hole mobility, tunable band structure, and strong interfacial dipole fields. In this work, we first adopt 2D (BA)<sub>2</sub>MA<sub>2</sub>Pb<sub>3</sub>I<sub>10</sub> perovskite to construct a 2DRP/InSe van der Waals heterostructure photodetector, which achieves an ultra-broadband response (405 nm to 1550 nm) with a remarkably low dark current (∼10<sup>−10</sup> A). At 405 nm, it exhibits a high detectivity of 8.7 × 10<sup>12</sup> Jones and responsivity of 96.5 A/W with a detection limit of 5.96 μW/cm<sup>2</sup>. These values are comparable to those of the best van der Waals heterostructure photodetectors, we attribute this to the 2DRP, which as an inducing electron layer, induces electrons from 2D materials to enter the perovskite, forming p-type doping, thereby forming a built-in electric field, ultimately reducing the dark current of the device and optimizing the carrier transport of the device. Based on this principle, we also constructed a heterojunction using this 2D perovskite and other n-type two-dimensional semiconductors (MoS<sub>2</sub>, α-In<sub>2</sub>Se<sub>3</sub> and WS<sub>2</sub>), achieving consistent results. This strategy provides a promising pathway for next-generation, high-performance, broadband, and low-power photodetectors.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102112"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147799348","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 : 2026-05-01Epub Date: 2026-05-04DOI: 10.1016/j.mtphys.2026.102114
Yi Luo , Qiongwei Li , Jian Li , Yingxue Bai , Haitao Bai , Yefei Wang , Gang Chen , Ying Tang
{"title":"A novel strategy for online catalytic synthesis and performance efficacy of Mannich base corrosion inhibitors for oilfield acidization","authors":"Yi Luo , Qiongwei Li , Jian Li , Yingxue Bai , Haitao Bai , Yefei Wang , Gang Chen , Ying Tang","doi":"10.1016/j.mtphys.2026.102114","DOIUrl":"10.1016/j.mtphys.2026.102114","url":null,"abstract":"<div><div>This study proposes an innovative online synthesis strategy for Mannich base corrosion inhibitors to address key challenges in oilfield acidizing, including lengthy synthesis times, transportation inefficiencies, and the risk of inhibitor deactivation. By directly introducing ethanolamine, acetone, and formaldehyde into the acidizing fluid (3 wt% HCl), the target inhibitor is formed online under acidic conditions. Real-time electrochemical monitoring indicates that the system achieves corrosion-inhibition performance comparable to that of pre-synthesized inhibitors within 5 h. Comprehensive evaluations, including potentiodynamic polarization, electrochemical impedance spectroscopy, weight-loss measurements, and structural characterization by FTIR and MS, confirm both the formation and effectiveness of the inhibitor. The inhibitor acts as a cathodic-type mixed inhibitor, forming a hydrophobic protective film on Q235 steel through chemisorption and following the Langmuir adsorption isotherm (ΔGads ≈ −40.32 kJ mol<sup>−1</sup>). Molecular dynamics simulations further reveal strong adsorption on the Fe(001) surface, with an adsorption energy of −48.07 kJ mol<sup>−1</sup> and a parallel molecular orientation. Economic analysis demonstrates substantial cost savings, reducing the cost to 3900 ¥/ton by eliminating separate synthesis steps and increasing the active ingredient concentration by a factor of four. This strategy offers an efficient and economical approach to corrosion protection in oilfield applications.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102114"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147851495","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":"Direct heat-free synthesis of graphene on copper for high-ampacity interconnects","authors":"Jiayao Chen , Yifeng Zhao , Wentao Yuan , Zhiyuan Shi , Zhihao Zheng , Jiaping Liang , Qingkai Yu , Xiaoming Xie","doi":"10.1016/j.mtphys.2026.102116","DOIUrl":"10.1016/j.mtphys.2026.102116","url":null,"abstract":"<div><div>The low-temperature synthesis of graphene is of great significance for its integration and application in integrated circuits or flexible devices. However, the challenge remains to directly grow few-layered graphene on the target substrate using off-the-shelf carbon sources without programmable heating. Here, we propose a strategy to use commercial graphite papers as the carbon source with plasma bombardment to produce activated carbon species, and few-layered graphene grows on Cu films/lines without additional heating. In contrast, conventional methane as the precursor does not yield graphene under the same conditions. Furthermore, this strategy is applied to Cu lines, and the electrical properties of graphene-skinned Cu lines are improved compared with annealed Cu lines: a 28.2% increase in breakdown current density and a 68.7% decrease in resistivity. The work provides a feasible strategy for graphene growth at low temperature, which would promote the integration and application of graphene in fields of temperature-sensitive fields.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102116"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147851886","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 : 2026-05-01Epub Date: 2026-05-02DOI: 10.1016/j.mtphys.2026.102118
Lulu Tian , Qiang Bai
{"title":"Coupled vacancy-anion tuning activates fast Li-ion transport in mixed-anion lithium nitrides toward Li8ChN2 (Ch = Se, Te) and beyond","authors":"Lulu Tian , Qiang Bai","doi":"10.1016/j.mtphys.2026.102118","DOIUrl":"10.1016/j.mtphys.2026.102118","url":null,"abstract":"<div><div>Nitride-based solid electrolytes are promising for all-solid-state lithium metal batteries thanks to their intrinsic thermodynamic stability against Li metal. A distinctive feature of lithium nitrides is the prevalence of mixed-anion compositions, where Li<sup>+</sup> transport is often vacancy-mediated. While charge neutrality couples anion substitution to Li nonstoichiometry, the resulting structure-property relationship between defect chemistry, lattice response, and Li<sup>+</sup> diffusion mechanism remains insufficiently resolved. Moreover, the atomistic interfacial structure and Li<sup>+</sup> transport kinetics at the Li metal||nitride interface remain elusive. Here, we use Li<sub>8</sub>ChN<sub>2</sub> (Ch = Se, Te) as a model framework to explore composition-dependent Li<sup>+</sup> transport physics and clarify how this coupled defect chemistry governs Li<sup>+</sup> mobility and pathway connectivity by combining first-principles calculations and large-scale machine-learned molecular dynamics (MD). While pristine Li<sub>8</sub>ChN<sub>2</sub> exhibit negligible Li<sup>+</sup> diffusion, coupled anion-vacancy tuning in Li<sub>8-<em>x</em></sub>Ch<sub>1+<em>x</em></sub>N<sub>2-<em>x</em></sub> activates facile Li<sup>+</sup> conduction. This tuning simultaneously reduces Li-Li electrostatic constraints and weakens Li-anion binding. These effects soften the lattice, leading to a smaller restoring force and a corresponding reduced potential curvature, which in turn flattens the migration landscape and transforms Li<sup>+</sup> motion from localized intra-cage hopping into a long-range three-dimensional percolation network. We identify a downshift of Li-projected phonon modes as a spectral fingerprint of defect-governed transport. Large-scale MD simulations show that Li metal||Li<sub>7.5</sub>Se<sub>1.5</sub>N<sub>1.5</sub> interfaces remain structurally stable and support rapid Li<sup>+</sup> migration in both in-plane and cross-plane directions. Extending this tuning motif across representative mixed-anion nitrides yields consistent interaction weakening and conductivity enhancement, suggesting a general physical mechanism. Our findings highlight the crucial role of lithium offstoichiometry and defect chemistry in enhancing Li<sup>+</sup> transport and provide insights for the rational design of mixed-anion nitrides as solid electrolytes.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"64 ","pages":"Article 102118"},"PeriodicalIF":9.7,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147851885","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}