Materials Today Physics最新文献

{"title":"Smoothing Li transport via weak Metal-O bonds for improved ionic mobility in lithium lanthanum titanium oxide","authors":"Chengran Luo ,&nbsp;Yao Shen ,&nbsp;Songhe Zhang ,&nbsp;Cheng Han ,&nbsp;Hongyi Chen","doi":"10.1016/j.mtphys.2025.101704","DOIUrl":"10.1016/j.mtphys.2025.101704","url":null,"abstract":"<div><div>Lithium lanthanum titanate oxide (LLTO) presents significant potential as a solid electrolyte in all-solid-state Li-ion batteries. However, its ionic conductivity requires enhancement for broader applications. In this study, we conducted first-principles calculations to explore the impact of metal doping on LLTO's ionic mobility. LLTO showed uneven ionic diffusion characterized by singular Li-O bonds at certain intermediate states. Ni doping introduced additional electrons into the <em>b</em>₁∗ orbital of the Ti-O anti-bonding, weakening the Ti-O bond and strengthening the Li-O bond. The enhanced Li-O bond facilitated smoother ionic diffusion, reducing the barrier energy to 3.4 × 10⁻⁴ cm²/s for Ni-doped LLTO. Moreover, incorporating various metal dopants in LLTO consistently demonstrated that weaker metal-O bonds contributed to reduced barrier energies. This research underscores the efficacy of diminishing metal-O bonds to significantly boost ionic migration rates in solid-state electrolytes with a perovskite structure.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101704"},"PeriodicalIF":10.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143640427","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":"Two-dimensional Janus MoSeH with tunable charge density wave, superconductivity and topological properties","authors":"Chang-Hao Sui,&nbsp;Shu-Xiang Qiao,&nbsp;Hao Ding,&nbsp;Kai-Yue Jiang,&nbsp;Shu-Ying Shang,&nbsp;Hong-Yan Lu","doi":"10.1016/j.mtphys.2025.101698","DOIUrl":"10.1016/j.mtphys.2025.101698","url":null,"abstract":"<div><div>The coexistence and competition between the well-known quantum phenomena such as superconductivity, charge density wave (CDW), and band topology represent a cutting-edge frontier in the field of condensed matter physics. Two-dimensional (2D) Janus transition metal sulfide hydrides, a family of materials known for hosting diverse quantum phenomena, have drawn extensive attention recently. In this work, based on first-principles calculations, a novel member of this family, named 2H-MoSeH, is predicted. The pristine 2H-MoSeH exhibits CDW induced by electron–phonon coupling. Remarkably, this CDW state can be entirely suppressed under 2% biaxial compressive strain, giving rise to superconducting state with transition temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of 24 K. Moreover, CDW can also be suppresed by 0.15 hole doping per primitive cell, leading to superconductivity with a <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> of 17 K while simultaneously inducing a non-trivial band topology. The coexistence and tunable competition among superconductivity, CDW, and band topology in 2H-MoSeH establish it as an ideal platform for exploring novel quantum phenomena and designing new quantum devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101698"},"PeriodicalIF":10.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631291","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":"Prediction of high-temperature superconductors with Tc up to 214.3 K in Mg-Zr-H ternary hydrides","authors":"Yujie Wang ,&nbsp;Kaige Hu ,&nbsp;Min Pan","doi":"10.1016/j.mtphys.2025.101695","DOIUrl":"10.1016/j.mtphys.2025.101695","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Ternary hydrides, with richer chemical compositions and structures compared to binary hydrides due to their high degrees of freedom, are expected to contain more candidates for high-&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;c&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; superconductors with remarkable properties including higher &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;c&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and lower stabilizing pressures. In this work, the high-pressure structures, electronic properties, and superconductivity of MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-6) ternary system are investigated by combining the prediction method of particle swarm optimization algorithm and first-principles calculations. We find thermodynamically stable structures for MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, respectively, while only metastable structures for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mo&gt;⩾&lt;/mo&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;. During the predicted structures, our analysis mainly focuses on &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;F&lt;/mi&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;sub&gt;12&lt;/sub&gt;. &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; exhibit a low &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;c&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; of 0.006 K at 40 GPa and 0.95 K at ambient pressure, respectively, due to low electronic contribution from hydrogen at the Fermi level. &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-MgZrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mr","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101695"},"PeriodicalIF":10.0,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631389","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":"A suspended InSe membrane-based metal-semiconductor junction with excellent performance via flexoelectricity","authors":"J.J. Wu ,&nbsp;Z.Z. He ,&nbsp;G.Q. Zuo ,&nbsp;L. Sun ,&nbsp;D. Tan ,&nbsp;C.L. Zhang","doi":"10.1016/j.mtphys.2025.101701","DOIUrl":"10.1016/j.mtphys.2025.101701","url":null,"abstract":"<div><div>Two-dimensional semiconductor (2DS) materials exhibit immense potential for flexible electronic and photoelectronic devices due to their ultra-thin structural features. This paper proposes a suspended 2DS-InSe membrane-based metal-semiconductor junction (MSJ) structure, specifically designed to induce non-uniform tensile strain. This configuration enables a significant flexoelectric-induced in-plane polarization field while mitigating substrate effects. The effect of strain-gradient-induced flexoelectric polarization field on the performance of the proposed 2DS-InSe membrane-based MSJ is investigated using the CAFM, PFM and KPFM modules to characterize current-voltage (<em>I</em>-<em>V</em>) characteristics, out-of-plane electromechanical response, and surface potential. The suspended 2DS-InSe with thickness of 60 nm demonstrates enhanced electromechanical and photoelectric responses, as well as increased output current, compared to the supported 2DS-InSe, attributed to the larger in-plane polarization induced by non-uniform tensile strain. Additionally, the in-plane (<span><math><mrow><msub><mi>f</mi><mn>1111</mn></msub><mo>=</mo><msub><mi>f</mi><mn>2222</mn></msub><mo>=</mo><mn>3.053</mn></mrow></math></span> nC/m, <span><math><mrow><msub><mi>f</mi><mn>1221</mn></msub><mo>=</mo><msub><mi>f</mi><mn>2112</mn></msub><mo>=</mo><mo>−</mo><mn>9.374</mn></mrow></math></span> nC/m) and the out-of-plane (<span><math><mrow><msub><mi>f</mi><mn>3113</mn></msub><mo>=</mo><msub><mi>f</mi><mn>3223</mn></msub><mo>=</mo><mo>−</mo><mn>0.0188</mn></mrow></math></span> nC/m, <span><math><mrow><msub><mi>f</mi><mn>3333</mn></msub><mo>=</mo><mo>−</mo><mn>0.1407</mn></mrow></math></span> nC/m) flexoelectric coefficients of the used 2DS-InSe are evaluated. This study demonstrates that that the electrical, electromechanical, and photoelectric properties of membrane-based MSJs can be mechanically tuned through the flexoelectric-induced polarization fields, offering valuable insights for the development of novel membrane-based devices utilizing 2DS materials.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101701"},"PeriodicalIF":10.0,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618728","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":"Anomalous anisotropic magnetotransport behavior mediated by Fermi surface reconstruction in topological nodal line TiB2 single crystals","authors":"Ming Cheng ,&nbsp;Lanxin Liu ,&nbsp;Yu Zhao ,&nbsp;Yifan Deng ,&nbsp;Run Lv ,&nbsp;Ruihuan Lan ,&nbsp;Nan Zhou ,&nbsp;Yongqiang Pan ,&nbsp;Wenhai Song ,&nbsp;Yuyan Han ,&nbsp;Xuan Luo ,&nbsp;Yuping Sun","doi":"10.1016/j.mtphys.2025.101690","DOIUrl":"10.1016/j.mtphys.2025.101690","url":null,"abstract":"<div><div>Transition metal diborides (MB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>), characterized by their simple crystal lattice structure and wide linear dispersion range, serve as an ideal system for exploring novel topological states and anomalous physical properties. In this study, we report a temperature-induced Fermi surface reconstruction at around 100 K and the anomalous magnetotransport behaviors mediated by it in nodal line semimetal TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> single crystals. The experimental evidence for the Fermi surface reconstruction comes from the following aspects: (i) a noticeable dip in the temperature-dependent Seebeck coefficient; (ii) a breakdown of the Kohler’s rule; (iii) abnormal changes of hole carriers at around 100 K; (iv) the sharp change of twofold symmetry in the angle-dependent magnetoresistance (ADMR) patterns. Through such a Fermi surface reconstruction, the anisotropic magnetotransport behavior of TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> exhibits significant changes. At low temperatures, TiB<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> exhibits field orientation-dependent superlinear unsaturated MR, while at high temperatures it can transform to linear MR or sublinear MR depending on the direction of magnetic field. Finally, the possible origin of the Fermi surface was discussed. This work reveals the presence of Fermi surface reconstruction and provide a suitable platform for exploring the relationship between Fermi surface topology and anomalous magnetotransport phenomenon in topological semimetals.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101690"},"PeriodicalIF":10.0,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143599608","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":"Multiscale characterization of laser-induced defects in the production of heterojunction photovoltaic cells","authors":"Anacleto Proietti ,&nbsp;Luca Buccini ,&nbsp;Pierfrancesco Atanasio ,&nbsp;Chiara Mancini ,&nbsp;Giancarlo La Penna ,&nbsp;Corrado Di Conzo ,&nbsp;Francesco Mura ,&nbsp;Wajahat Khan ,&nbsp;Marco Galiazzo ,&nbsp;Nicola Frasson ,&nbsp;Alessandra Querci ,&nbsp;Daniele Passeri ,&nbsp;Marco Rossi","doi":"10.1016/j.mtphys.2025.101699","DOIUrl":"10.1016/j.mtphys.2025.101699","url":null,"abstract":"<div><div>Heterojunction (HJT) photovoltaic cells represent a significant advancement in solar technology due to their ability to combine high efficiency with durability. However, the integration of shingling technology, a process which employs precise laser cutting to maximize panel performance, introduces substantial challenges. The utilization of nanosecond infrared (ns-IR) lasers for segmentation often results in structural and morphological damage, particularly along the cut edges, thereby impacting the optical, mechanical, and electrical properties of the cells.</div><div>This study employs advanced multi-scale characterisation techniques, including scanning electron microscopy (SEM), Raman spectroscopy, photoluminescence (PL) analysis, and atomic force microscopy (AFM), to investigate these laser-induced defects. The results reveal extensive disruptions to the surface morphology, including the formation of silicon oxide residues and deformation of pyramidal structures essential for light trapping. Raman and PL analyses highlight strain and disorder within the silicon lattice, particularly near the cut edges, where defects reduce crystalline quality and increase recombination losses. Additionally, Kelvin Probe Force Microscopy (KPFM) measurements indicate a significant decline in surface potential and work function, extending up to millimeters from the cut region, further compromising cell efficiency. These findings emphasize the critical need to optimize laser cutting processes for HJT cells, particularly in shingling applications. Achieving this objective necessitates minimizing defects and preserving the integrity of silicon and indium tin oxide layers, thereby facilitating the fabrication of high-performing solar cells that can be scaled up for application in more efficient and reliable photovoltaic solutions.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101699"},"PeriodicalIF":10.0,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143590112","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":"Accelerating high-throughput phonon calculations via machine learning universal potentials","authors":"Huiju Lee ,&nbsp;Vinay I. Hegde ,&nbsp;Chris Wolverton ,&nbsp;Yi Xia","doi":"10.1016/j.mtphys.2025.101688","DOIUrl":"10.1016/j.mtphys.2025.101688","url":null,"abstract":"<div><div>Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate high-throughput harmonic phonon calculations using machine learning universal potentials (MLIPs) combined with an efficient training dataset generation strategy. Instead of computing phonon properties from a large number of supercells with small atomic displacements of a single atom, our approach uses a smaller subset of supercell structures where all atoms are randomly displaced by 0.01 to 0.05 UŮ, significantly reducing computational costs. We train a state-of-the-art MLIP based on multi-atomic cluster expansion (MACE), on a comprehensive dataset of 2738 materials with 77 elements, totaling 15,670 supercell structures, computed using high-fidelity density functional theory (DFT) calculations. The trained model is validated against phonon calculations for a held-out subset of 384 materials, achieving a mean absolute error (MAE) of 0.18 THz for vibrational frequencies from full phonon dispersions, 2.19 meV/atom for Helmholtz vibrational free energies at 300K, as well as a classification accuracy of 86.2% for dynamical stability of materials. A thermodynamic analysis of polymorphic stability in 126 systems demonstrates good agreement with DFT results at 300 K and 1000 K. In addition, the diverse and extensive high-quality DFT dataset curated in this study serves as a valuable resource for researchers to train and improve other machine learning interatomic potential models.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101688"},"PeriodicalIF":10.0,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143569667","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":"Low-symmetry polymorph of GaP upends bonding paradigms of metallic high-pressure III–V compounds","authors":"Barbara Lavina ,&nbsp;Enrique Zanardi ,&nbsp;Andrés Mujica ,&nbsp;Hyunchae Cynn ,&nbsp;Yue Meng ,&nbsp;Vitali Prakapenka ,&nbsp;Jesse S. Smith","doi":"10.1016/j.mtphys.2025.101686","DOIUrl":"10.1016/j.mtphys.2025.101686","url":null,"abstract":"<div><div>The pressure-induced polymorphism of binary octet compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through x-ray microdiffraction and first-principles calculations, that its high-pressure metallic phase (previously reported as being disordered) adopts in fact an ordered base-centered monoclinic structure previously unknown in this class of compounds. The formation of layered patterns with variable degrees of interlayer dimerization, as observed in GaP, marks a paradigm shift of our understanding of ordering in octet high-pressure phases which calls for a more extensive re-examination. A rich polymorphism with fine tuning of chemical and physical properties can be envisioned.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101686"},"PeriodicalIF":10.0,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143569660","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":"Hierarchically porous coatings as durable radiative coolers with easy-cleaning property","authors":"A-Jun Chang ,&nbsp;Chao-Hua Xue ,&nbsp;Jiao-Jiao Sun ,&nbsp;Meng-Xia Shen ,&nbsp;Xiao-Jing Guo ,&nbsp;Bing-Ying Liu ,&nbsp;Meng-Chen Huang ,&nbsp;Jing Li ,&nbsp;Hong-Wei Wang","doi":"10.1016/j.mtphys.2025.101694","DOIUrl":"10.1016/j.mtphys.2025.101694","url":null,"abstract":"<div><div>Radiative cooling, as a sustainable and environmentally friendly cooling technology, holds promise for effectively addressing global energy challenges. However, the primary challenge to radiative cooling materials lies in achieving a balance between cooling capacity and application performances, including mechanical strength, durability, and nighttime insulation. In this study, we have successfully developed a hierarchically porous radiative cooling coating using the composite of thermoplastic polyurethane and hydrophobic silica through a scalable phase separation method. This cooling coating can be applied to various common materials in daily life such as polyester, glass, aluminum plates, wood, and paper products. When applied to polyester fabrics, the fabricated hierarchically porous radiative cooling coating (PRCC) demonstrates high solar reflectivity of 92 %, strong infrared emissivity of 95 % with low thermal conductivity of 0.015 W m⁻¹ K⁻¹, and favorable mechanical properties with a strength of 21.8 MPa, easy-cleaning features, exceptional durability to UV aging and high-temperature exposure. Outdoor testing results showed that the PRCC achieved an average diurnal cooling of 13.4 °C while exhibiting an average nocturnal warming of 1.5 °C. Furthermore, the PRCC maintains outstanding cooling performance even after twelve months of outdoor exposure. This work is expected to promote the long-term application of radiative cooling materials in outdoor settings.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101694"},"PeriodicalIF":10.0,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143560852","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":"Ultralow frequency interlayer mode from suppressed van der Waals coupling in polar Janus SMoSe/SWSe heterostructure","authors":"Kai Ren ,&nbsp;Ke Wang ,&nbsp;Yi Luo ,&nbsp;Minglei Sun ,&nbsp;Tariq Altalhi ,&nbsp;Boris I. Yakobson ,&nbsp;Gang Zhang","doi":"10.1016/j.mtphys.2025.101689","DOIUrl":"10.1016/j.mtphys.2025.101689","url":null,"abstract":"<div><div>The broken mirror symmetry in Janus SMoSe and SWSe monolayers induces novel properties for photocatalytic, thermoelectric and photocatalytic devices. Interlayer coupling is critical in van der Waals (vdW) heterostructure for quantum transport and polaritonics. We investigate Janus SMoSe/SWSe vdW heterostructures with three stacking interfaces: S-S, S-Se, and Se-Se. The S-Se SMoSe/SWSe vdW heterostructure with lowest symmetry exhibits ultralow frequencies of in-plane shear (1.94 cm⁻¹) and out-of-plane breathing (4.47 cm⁻¹) modes due to weaker interlayer vdW restoring forces and a significant intrinsic vertical dipole moment. The reduced restoring forces are caused by the critical charge transfer across the vdW interface. Thus, the larger interlayer spacing in the S-Se SMoSe/SWSe heterostructure results in the suppressed vdW interlayer coupling for ultralow phonon frequencies. These findings advance understanding of tuning vdW coupling in polar Janus SMoSe/SWSe heterostructures by stacking engineering, providing theoretical insights for designing tunable nanoelectronic devices.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"53 ","pages":"Article 101689"},"PeriodicalIF":10.0,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143546438","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}