Materials Today Physics最新文献

{"title":"Observation of short-range order in refractory high-entropy alloys from atomic-positions deviation using STEM and atomistic simulations","authors":"Chia-Yi Wu ,&nbsp;George Kim ,&nbsp;Yuan-Wei Chang ,&nbsp;Chenyang Li ,&nbsp;Juntan Li ,&nbsp;Haixuan Xu ,&nbsp;Chanho Lee ,&nbsp;Peter K. Liaw ,&nbsp;Wei Chen ,&nbsp;Yi-Chia Chou","doi":"10.1016/j.mtphys.2025.101796","DOIUrl":"10.1016/j.mtphys.2025.101796","url":null,"abstract":"<div><div>Chemical short-range order (SRO) has an intriguing relationship with the mechanical properties in solid-solution alloys. Here, we report experimentally observed SRO and atomic-level quantification of lattice distortions in the NbTaTiV and NbTaTiVZr refractory high-entropy alloys (RHEA), using atomic-resolution scanning transmission electron microscopy (STEM) coupled with atomistic simulations. Combination of atomic position and intensity analysis estimate the relationship between atomic bonds and SRO, indicating the bonding preference of Ta-V, Ti-V, Ti-Zr, and Nb-Ta. The non-randomness of interatomic distances and significant deviation in the predicted value of lattice distortions are associated with a significant SRO in NbTaTiVZr RHEA. Monte Carlo simulations with both first-principles cluster expansion Hamiltonians and machine-learning interatomic potentials verify the existence of SRO and reveal the underlying origin for the bonding preference trends in NbTaTiVZr. It can be attributed to the large electronegativity difference and moderate atomic-size mismatch between Zr and other atoms.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101796"},"PeriodicalIF":9.7,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144748108","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":"Statistics in enabling 2D materials: Optimization, predictive modelling, and data-driven discovery","authors":"Johnson Kehinde Abifarin,&nbsp;Yuerui Lu","doi":"10.1016/j.mtphys.2025.101814","DOIUrl":"10.1016/j.mtphys.2025.101814","url":null,"abstract":"<div><div>The rapid advancements in two-dimensional (2D) materials have revolutionized applications in energy storage, electronics, catalysis, and sensors. However, the conventional trial-and-error approaches in synthesis and property tuning often lead to inconsistencies, low reproducibility, and suboptimal performance. To address these challenges, statistical design of experiments (DOE) and machine learning (ML), and artificial intelligence (AI) assisted optimization have emerged as powerful tools to systematically correlate synthesis parameters with material properties, enabling predictive modelling and process control. This review explores the integration of statistical methodologies such as the Taguchi method, Response Surface Methodology (RSM), and Principal Component Analysis (PCA) in optimizing synthesis routes and engineering desirable properties in 2D materials. It provides an in-depth analysis of statistical approaches applied in hydrothermal synthesis, chemical vapor deposition (CVD), electrochemical exfoliation, and intercalation studies, linking processing conditions to crystallite size, interlayer spacing, defects, and surface area. Furthermore, the synergy between statistical modelling and AI-driven material informatics is discussed, highlighting its potential in accelerating the discovery of next-generation functional 2D materials. By bridging the gap between experimental design and computational optimization, this review underscores the transformative impact of data-driven approaches in enhancing reproducibility, efficiency, and scalability in 2D materials research.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101814"},"PeriodicalIF":9.7,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144737723","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":"Simultaneously enhancing heat transfer ability, thermal expansion matching and thermal stability of diamond-reinforced Cu matrix composites through multi-level interface layer design","authors":"Wenjie Huang ,&nbsp;Gang Yuan ,&nbsp;Zengkai Jiao ,&nbsp;Jianjie Wu ,&nbsp;Yuanzhuo Yao ,&nbsp;Kechao Zhou ,&nbsp;Qiuping Wei ,&nbsp;Li Ma","doi":"10.1016/j.mtphys.2025.101818","DOIUrl":"10.1016/j.mtphys.2025.101818","url":null,"abstract":"<div><div>Although diamond-reinforced Cu matrix (diamond/Cu) composites can achieve high thermal conductivity (TC) via interface modification, the significant mismatch in the coefficient of thermal expansion (CTE) between these composites and semiconductors, along with the degradation of heat transfer performance during long-term service, severely impedes their engineering applications. In this work, inspired by the concept of elemental interdiffusion, a novel interface design strategy combined with the control of the interface layer thickness was put forward to achieve the goal of simultaneously enhancing the heat transfer ability, thermal expansion matching, and thermal stability of the diamond/Cu composites. The results reveal that, when adjusting the sputtering time to 45 min, the designed diamond/Cu composites exhibit an excellent TC of 743 W∙m⁻¹∙K⁻¹, a low CTE of 4.5 × 10⁻⁶ K⁻¹ at 323K and a faster thermal response. After undergoing 100 thermal cycles in an atmospheric environment, the composites maintain a high thermal diffusion coefficient up to 244.9 mm²∙s⁻¹, with only a 20.7 % decrease. It has been confirmed that introducing the WC-(Zr,W)C multi-level interface layer is conducive to improving the interfacial bonding strength and phonon matching between diamond and matrix. In addition, there are uniformly distributed diamond particles, a high relative density, and isolated pores in the diamond/Cu composites post-thermal shock, ensuring the distinguished heat transfer ability. This work not only tackles the engineering application challenges of diamond/Cu composites and elucidates in-depth understanding of the enhancement mechanisms, but also offers a fresh perspective for interface layer design in thermal management composites.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101818"},"PeriodicalIF":9.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144720199","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":"Hierarchical micro-nano 3D structures of metal selenides on 2D NiCo–MXene nanosheets as a dual-layer electrocatalyst for effective seawater electrolysis and hydrazine degradation","authors":"Ruhollah Sharifi ,&nbsp;Atefeh Ashoori ,&nbsp;Abolghasem Dolati ,&nbsp;Abdolvahab Seif","doi":"10.1016/j.mtphys.2025.101816","DOIUrl":"10.1016/j.mtphys.2025.101816","url":null,"abstract":"<div><div>Seawater as an abundant and low-cost feedstock electrolyte is an outstanding candidate for electrolysis of water and producing significant gases such as hydrogen and oxygen during hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Seawater has a complex mixture including various ions and contaminations (e.g., hydrazine in the vicinity of industrial zones) that can interfere with a water electrolysis process. Thus, designing an effective electrocatalyst to facilitate seawater electrolysis and also transforming the hydrazine-damaging contamination into safer substances during the hydrazine oxidation reaction (HzOR) is a key factor. Herein, a two-layer electrocatalyst consisting of Viburnum flower-like three-phase 3D metal selenide structures decorated on the surface of the 2D NiCo–MXene (MS@NCT) nanocomposite is prepared using a fast two-step electrochemical procedure, which delivers remarkable trifunctional electrocatalytic activity for HER, OER, and HzOR reactions. The well-designed architecture of the MS@NCT electrocatalyst catalyzes the HER and OER processes at low overpotentials of 52 and 170 mV at a rate of −10 and 10 mA cm⁻² in alkaline electrolyte (1.0 M KOH), respectively. This nanocomposite as cathode and anode electrodes demands only a cell voltage of 1.47 V to afford a current density of 10 mA cm⁻² in the same electrolyte during overall water splitting (OWS). The investigation of the electrocatalytic activity of prepared electrocatalyst in alkaline seawater demonstrates the close overpotential for HER (52 mV at current density of −10 mA cm⁻²), OER (190 mV at current density of 10 mA cm⁻²), and OWS cell voltage (1.48 V at current density of 10 mA cm⁻²) compared to 1.0 M KOH. The hydrazine-assisted hydrogen production ability of MS@NCT with low voltage of 87 mV at low current density of 10 mA cm⁻² and 266 mV at high current density of 100 mA cm⁻² in alkaline seawater containing 0.5 M hydrazine proves the excellent efficiency of hierarchical multiphase electrocatalyst. DFT studies reveal FeSe@NiCo–MXene (FeSe@NCT) as a synergistic electrocatalyst, where interfacial charge redistribution and d-band modulation enhance conductivity and balance adsorption-desorption energetics. MXene weakens H∗ binding on NiCo and FeSe besides optimizing N₂ release, boosting HER and HzOR efficiency. They underscore interfacial electronic engineering for designing multifunctional catalysts.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101816"},"PeriodicalIF":9.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144715715","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":"Multifunctional biomimetic neural tactile sensing system for human-machine interaction","authors":"Chao Wei ,&nbsp;Min Fan ,&nbsp;Kunwei Zheng","doi":"10.1016/j.mtphys.2025.101813","DOIUrl":"10.1016/j.mtphys.2025.101813","url":null,"abstract":"<div><div>The human tactile sensing system involves perceiving stimuli by combining pressure and touch signals through different cutaneous receptors. A biomimetic tactile sensor system facilitates the development of human-machine interaction, which is vital for bioinspired robotic systems, virtual reality, and artificial receptors. However, building sensing systems with capabilities similar to those of humans presents a significant challenge. Here, we report a multifunctional biomimetic neural tactile sensing system that emulates the human tactile sensing process using a biomimetic all-in-one interactive tactile sensor and a signal-converting system. The sensors exhibit high regional differentiation in touch response, similar to the spatiotemporal characteristics of biological neural networks in human skin, and generate output signals akin to those of sensory neurons. In human-machine interaction applications, we have verified that output signals can be transmitted through a signal transmission system without distortion, thereby effectively driving human-machine interaction. Furthermore, experiments with various structural designs have shown that signals can support efficient human-machine interaction across different sensor configurations. By integrating biomimetic sensing systems with spatiotemporal resolution capabilities, we aim to advance complex neural repair research and further develop the field of intelligent interactive perception using biomimetic interactive sensors.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101813"},"PeriodicalIF":9.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144715716","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":"Reconfigurable wrinkled surfaces for dynamic thermal management and infrared camouflage","authors":"Zhaoran Li ,&nbsp;Zixuan Song ,&nbsp;Zhipeng Tang ,&nbsp;Huanyu Ruan ,&nbsp;Minfeng Dou ,&nbsp;Qing Ni ,&nbsp;Linshuang Long ,&nbsp;Hong Ye","doi":"10.1016/j.mtphys.2025.101817","DOIUrl":"10.1016/j.mtphys.2025.101817","url":null,"abstract":"<div><div>In recent years, materials with dynamically tunable infrared radiation properties have driven advancements in thermal management and infrared camouflage. When the temperature of an object or its surrounding environment significantly varies, a wide range of infrared emissivity modulations is required to provide sufficient infrared radiation regulation capability for practical applications. In this work, we propose a metallic wrinkled surface with widely tunable emissivity. The undulations of surface wrinkles and the proportion of crack areas on a flexible substrate can be reversibly tuned through mechanical stretching and contraction, thereby modulating the reflection, scattering, and transmission of infrared light, achieving dynamic control over the radiation properties. The application of pre-strain during the fabrication process reduced the initial crack coverage on the wrinkled surface, resulting in a lower minimum emissivity value. Under subsequent tensile deformation, the increased crack coverage and the regeneration of wrinkles together elevated the maximum emissivity value. These two effects collectively broadened the overall infrared emissivity modulation range of the wrinkled surface. The designed wrinkled surface is capable of continuously modulating the infrared emissivity within the range of 0.02–0.65 under 120 % uniaxial tensile strain and maintains this modulation range even after 200 stretching cycles. This range satisfies the theoretical requirements for emissivity modulation in both thermal management and infrared camouflage applications, demonstrating its potential for use in dynamic infrared camouflage and thermal management scenarios involving large environmental temperature fluctuations.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101817"},"PeriodicalIF":9.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144712199","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":"Novel MgBH3 (B = Al, Si, P, S) perovskites Predicted via DFT for high-performance solid hydrogen systems","authors":"Sana Zafar ,&nbsp;Rukhsar Fatima ,&nbsp;S.S.A. Gillani ,&nbsp;M. Zaman ,&nbsp;Bilal Ahmad ,&nbsp;Daud Akhtar","doi":"10.1016/j.mtphys.2025.101815","DOIUrl":"10.1016/j.mtphys.2025.101815","url":null,"abstract":"<div><div>Global warming and the exhaustion of non-renewable energy resources are two significant concerns confronting the contemporary world. Researchers are increasingly concentrating on clean energy carriers to address these challenges, with hydrogen emerging as a viable alternative owing to its non-polluting characteristics. Nonetheless, efficient hydrogen storage continues to pose a significant scientific problem. Perovskite hydrides are distinguished among promising materials for their elevated gravimetric hydrogen capacity and ion exchangeability. This work examined the structural, mechanical, thermodynamic, electronic, optical, and hydrogen storage properties of MgBH₃ (B = Al, Si, P, and S) compounds utilizing density functional theory (DFT) through the Cambridge Serial Total Energy Package (CASTEP). The lattice constants for MgAlH₃, MgSiH₃, MgPH₃, and MgSH₃ were determined to be 3.769, 3.711, 3.609, and 3.709 Å, respectively. All hydrides demonstrated mechanical stability except MgPH₃ according to Born's stability requirements. MgAlH₃ is stiffer than other materials, as evidenced by bulk, shear, and Young's modulus. Each material is naturally anisotropic, corresponding to the anisotropy factor A. All materials exhibit a ductile nature, corresponding to Poisson's ratio. In the same way, according to Pugh's ratio, MgAlH₃ exhibits a ductile nature and all other material's brittle nature. Cauchy's values for each material are positive, explaining their metallic bonding and ductile nature. Analysis of the electronic structure indicated metallic behaviour resulting from the overlap of the conduction band minimum and the valence band maximum. Negative formation energies confirmed thermodynamic stability. Phonon dispersion analysis confirms the dynamical stability of MgBH₃ (B = Al, Si, P, and S) compounds. Thermodynamic parameters like Debye temperature against temperature and elevated melting temperature for MgBH₃ (B = Al, Si, P, and S) compounds reveal the stability and appealing characteristics for utilization in hydrogen storage. The optical properties were analyzed, revealing that the materials demonstrate adequate absorption in the low-energy spectrum, advantageous for hydrogen storage applications. The hydrogen storage capacities were 5.27 %, 5.17 %, 4.93 %, and 4.8 % for MgAlH₃, MgSiH₃, MgPH₃ and MgSH₃, respectively. These findings underscore the promise of MgBH₃ (B = Al, Si, P, and S) perovskites for effective hydrogen storage applications in forthcoming energy systems.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101815"},"PeriodicalIF":9.7,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144710922","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":"Large non-saturating Nernst thermopower and magnetoresistance in compensated semimetal ScSb","authors":"Antu Laha ,&nbsp;Sarah Paone ,&nbsp;Niraj Aryal ,&nbsp;Qiang Li","doi":"10.1016/j.mtphys.2025.101797","DOIUrl":"10.1016/j.mtphys.2025.101797","url":null,"abstract":"<div><div>Today, high-performance thermoelectric and thermomagnetic materials operating in the low-temperature regime, particularly below the boiling point of liquid nitrogen remain scarce. Most thermomagnetic materials reported to date exhibit a strong Nernst signal along specific crystallographic directions in their single-crystal form. However, their performance typically degrades significantly in the polycrystalline form. Here, we report an improved Nernst thermopower of <span><math><mrow><mo>∼</mo><mn>128</mn><mspace></mspace><mi>μ</mi></mrow></math></span>V/K at 30 K and 14 T in polycrystalline compensated semimetal ScSb, in comparison to that was observed in single crystal ScSb previously. The magnetic field dependence of Nernst thermopower shows a linear and non-saturating behavior up to 14 T. The maximum Nernst power factor reaches to <span><math><mrow><mo>∼</mo><mn>240</mn><mspace></mspace><mo>×</mo><mspace></mspace><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>4</mn></mrow></msup></mrow></math></span> W m⁻¹ K⁻² and Nernst figure of merit reaches to <span><math><mrow><mo>∼</mo><mn>11</mn><mspace></mspace><mo>×</mo><mspace></mspace><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>4</mn></mrow></msup></mrow></math></span> K⁻¹. Polycrystalline ScSb also shows a large non-saturating magnetoresistance of <span><math><mrow><mo>∼</mo><mn>940</mn><mtext>%</mtext></mrow></math></span> at 2 K and 14 T. These enhanced properties originate from better electron–hole compensation, as revealed by Hall resistivity measurements. The cubic symmetry and absence of anisotropy in ScSb allow its polycrystalline form to achieve similar enhanced thermomagnetic and electromagnetic performance comparable to that of the single crystal.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101797"},"PeriodicalIF":10.0,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144701714","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":"Polyaniline-coated NH4+ pre-intercalated MoO3 nanobelts for high performance aqueous zinc ion batteries","authors":"Zhuo Li ,&nbsp;Yangyang Zhang ,&nbsp;Jie Xia ,&nbsp;Tong Zhou ,&nbsp;Fengguang Li ,&nbsp;Lin Gao","doi":"10.1016/j.mtphys.2025.101811","DOIUrl":"10.1016/j.mtphys.2025.101811","url":null,"abstract":"<div><div>Zn anodes often suffer from drawbacks like limited cycling steadiness and terrible rate capability in rechargeable aqueous zinc-ion batteries (AZIBs), primarily linked to the formation of zinc dendrites, inefficient stripping/plating behavior, and gas generation during cycling. To overcome these limitations, we introduce a novel tactic of “rocking-chair” type AZIBs utilizing α-MoO₃ as a non-zinc anode material. However, the practical application of α-MoO₃ is hindered by poor electronic conductivity, sluggish Zn²⁺ diffusion kinetics, and structural instability during cycling, leading to rapid capacity degradation. In this regard, MoO₃ nanobelts intercalated with NH₄⁺ ions and coated with polyaniline (referred to as PANI@(NH₄)_xMoO₃) are adopted as the intercalation-type anode in AZIBs in this work. The integration of NH₄⁺ serves to widen the interlayer distance and stabilize the structure, effectively relieving lattice stress and promoting Zn²⁺ mobility. Meanwhile, the PANI coating enhances the electrical behavior of MoO₃ and inhibits molybdenum dissolution. Computational analysis leveraging density functional theory confirms that NH₄⁺ incorporation and PANI wrapping narrows the band gap and adjusts the electronic configuration of MoO₃, highly boosting electrochemical dynamics. As expected, the optimized 0.6-PANI@(NH₄)_xMoO₃ achieves a high reversible capacity of 342.1 mAh g⁻¹ after 100 cycles at 0.4 A g⁻¹ and showcases a satisfied energy density of 133.9 Wh kg⁻¹ when assembled as anode for a full cell.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101811"},"PeriodicalIF":9.7,"publicationDate":"2025-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144701784","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":"Optimizing Fermi level potential difference and reducing ineffective electron transfer to enhance the internal electric field for improving photocatalytic hydrogen evolution","authors":"Zhengyu Zhou,&nbsp;Xuheng Ran,&nbsp;Zhiliang Jin","doi":"10.1016/j.mtphys.2025.101812","DOIUrl":"10.1016/j.mtphys.2025.101812","url":null,"abstract":"<div><div>The synergistic effect of surface defect design and heterojunction engineering can significantly enhance photocatalytic hydrogen evolution. ZnIn₂S₄ nanosheets with S vacancy (V_s-ZIS) were successfully synthesized on bulk Sr₆Co₅O₁₅ (SCO) via a solvothermal method in this study. The formation of the V_s-ZISCO S-scheme heterojunction (SSH) was substantiated by DFT calculations, KPFM, EPR and in situ XPS. The incorporation of sulfur defects effectively mitigates the inefficient electron movement within the ZISCO heterojunction, thereby reducing energy loss of internal electron and concentrating electron transfer primarily at the contact interface. Furthermore, the design of sulfur vacancies facilitates an appropriate Fermi level (E_f) potential difference between V_s-ZIS and SCO. This significantly enhances carrier injection at the heterojunction interface, thereby substantially strengthening the internal electric field (IEF). In comparison with pristine ZIS, the electron transfer quantity at the interface between V_s-ZIS and SCO was elevated by 41.38 %. The design of sulfur defect and the construction of SSH effectively modulate the d-band center, shifting it downward. This adjustment facilitates the desorption of intermediate state H∗. Specifically, the V_s-ZISCO's Gibbs free energy of hydrogen adsorption (ΔG_H∗) approaches zero, thereby achieving an optimal balance between hydrogen atom desorption and adsorption.</div></div>","PeriodicalId":18253,"journal":{"name":"Materials Today Physics","volume":"57 ","pages":"Article 101812"},"PeriodicalIF":9.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144684589","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}