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Thermal rectification of Sierpiński tetrahedron fractals assembled from supertetrahedral T2-type tin selenide clusters

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Physical Review B 2025年第12期111卷 L121406-L121406页

作者： Peng-Hu Du Qian Wang Qiang Sun Puru Jena School of Materials Science and Engineering Peking University Beijing 100871 China Department of Physics Virginia Commonwealth University Richmond Virginia 23284 USA

To explore the potential of atomic clusters in device applications, we illustrate the thermal rectification (TR) effect and underlying mechanisms in the cluster-assembled Sierpiński tetrahedron (ST) fractals. Using the synthesized supertetrahedral T2-type Sn4Se10 clusters as building blocks and nonequilibrium molecular dynamics with a machine-learning neuroevolution potential trained on a multidimensional ab initio dataset, we show that the TR coefficient of the assembled ST4 fractal reaches 17.4% at an average temperature of 300 K with a temperature bias of 20 K. This further increases to 39.4% under the same temperature condition for the higher-level fractal ST5 as the void ratio and surface roughness increase significantly with the fractal level. Moreover, unlike in conventional atom-based nanosystems, the dependence of the TR coefficient on temperature bias in the ST fractals is nonmonotonic, where a high TR efficiency can be achieved just with a small temperature bias. Our work demonstrates the merits of cluster-assembled fractals for high-performance thermal rectifiers and the advantages of cluster-assembled materials for thermal energy management.

关键词： Fractals

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Improved luminescence and photocatalytic properties of Sm^(3+)-doped ZnO nanoparticles via modified sol-gel route:A unified experimental and DFT+U approach

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Journal of Rare Earths 2023年第4期41卷 550-560页

作者： Sikder Ashikuzzaman Ayon Sajjad Hasan Md Muktadir Billah Sadiq Shahriyar Nishat Alamgir Kabir Department of Materials and Metallurgical Engineering Bangladesh University of Engineering and TechnologyDhaka1000Bangladesh Department of Physics Bangladesh University of Engineering and TechnologyDhaka1000Bangladesh Department of Materials Science&Engineering Rensselaer Polytechnic Institute(RPI)NY12180USA Department of Physics University of DhakaDhaka1000Bangladesh

In the current study,a modified sol-gel route was used to produce undoped and Sm^(3+)doped(1 mol%,3 mol%and 5 mol%)ZnO nanoparticles(NPs).The study of opto-structural properties of Sm^(3+)doped NPs was carried out both experimentally and *** dissolution of Sm^(3+)ions into the ZnO lattice is obviously seen from X-ray diffraction(XRD)*** evolution with doping was studied using field emission scanning electron microscopy(FESEM)and transmission electron microscopy(TEM).X-ray photoelectron spectroscopy(XPS)was carried out to confirm the prese nce of Sm~(3+)on the doped *** dopant quantity results in a redshift of the NPs along with a reduction in bandgap with increasing abso rption in the visible range,and a minimum of 3.18 eV of optical bandgap for Zn_(0.97)Sm_(0.03)O is *** spectroscopy reveals a drop in the recombination rate of electron-hole with increasing doping content till 3 mol%,followed by an increase of Zn_(0.95)Sm_(0.05)*** electron-hole pair recombination is revealed by the orange band in the luminescence *** analysis was also carried out with density functional theory(DFT).This work also unfolds the fundamental understanding of the structural properties of the synthesized NPs to enhance photocatalytic activity ***,photocatalytic activity for the optimum composition,i.e.,3 mol%,was assessed experimentally.

关键词： Samarium XPS Recombination rate Photocatalytic First principle Defect state

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Tunning the bandgap of MnO_(2)homojunction by building active high-index facet to achieve rapid electron transfer for enhanced photocatalytic sterilization

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Journal of materials science & Technology 2024年第1期168卷 265-275页

作者： Tao Zhang Bo Li Chaofeng Wang Shuilin Wu Shengli Zhu Hui Jiang Yufeng Zheng Zhaoyang Li Zhenduo Cui Yu Zhang Paul K Chu Xiangmei Liu Biomedical Materials Engineering Research Center Hubei Key Laboratory of Polymer MaterialsMinistry-of-Education Key Laboratory for the Green Preparation and Application of Functional MaterialsSchool of Materials Science and Engineering Hubei UniversityWuhan 430062China School of Health Science&Biomedical Engineering Hebei University of TechnologyTianjin 300401China School of Materials Science&Engineering Peking UniversityBeijing 100871China School of Materials Science&Engineering the Key Laboratory of Advanced Ceramics and Machining Technology by the Ministry of Education of ChinaTianjin UniversityTianjin 300072China Department of Orthopedics Guangdong Provincial People’s HospitalGuangdong Academy of Medical SciencesGuangzhou 510080China Department of Physics Department of Materials Science and Engineering and Department of Biomedical EngineeringCity University of Hong KongHong Kong 999077China

Photocatalysis has been a research hotspot in recent years,and the design and modification of photocat-alysts have been the key *** methods for designing photocatalysts,including constructing heterojunctions and homojunctions,have been developed on the basis of *** this study,two homojunctions of manganese dioxide(MnO_(2)),including a high-index crystal plane homojunction and a general homojunction,are prepared using a stepwise hydrothermal *** a capping agent,the high-index crystal surface of the MnO_(2)is *** is found that the electron transport efficiency be-tween the two components of the homojunction with high-index planes is higher and the adsorption capacity of the oxygen is stronger,which leads to higher photocatalytic *** addition,the newly designed high-index homojunction is used for the treatment of bacterial infections,and it kills Staphy-lococcus aureus(***)and Escherichia coli(***)at rates of 99.95%±0.04%and 99.31%±0.25%,*** also has excellent therapeutic effects on mouse wounds,which implies superb practical application *** work provides a new strategy for the improved design of homojunctions and the application of photocatalytic materials.

关键词： Photocatalysis Homojunction Bandgap High-index facet Antibacterial

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Photon shifting and trapping in perovskite solar cells for improved efficiency and stability

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Light(science & Applications) 2024年第11期13卷 2536-2548页

作者： Sirazul Haque Miguel Alexandre António T.Vicente Kezheng Li Christian S.Schuster Sui Yang HugoÁguas Rodrigo Martins Rute A.S.Ferreira Manuel J.Mendes CENIMAT|i3N Department of Materials ScienceSchool of Science and TechnologyNOVA University of Lisbon and CEMOP/UNINOVACampus de CaparicaCaparicaPortugal Department of Physics and CICECO-Aveiro Institute of Materials University of AveiroCampus Universitário de SantiagoAveiroPortugal Materials Science and Engineering School for Engineering of Matter Transport and EnergyArizona State UniversityTempeAZUSA Department of Physics University of YorkHeslingtonYorkUK

Advanced light management techniques can enhance the sunlight absorption of perovskite solar cells(PSCs).When located at the front,they may act as a UV barrier,which is paramount for protecting the perovskite layer against UVenabled *** it was recently shown that photonic structures such as Escher-like patterns could approach the theoretical Lambertian-limit of light trapping,it remains challenging to also implement UV protection properties for these diffractive structures while maintaining broadband absorption ***,we propose a checkerboard(CB)tile pattern with designated UV photon conversion *** a combined optical and electrical modeling approach,this photonic structure can increase photocurrent and power conversion efficiency in ultrathin PSCs by 25.9%and 28.2%,*** further introduce a luminescent down-shifting encapsulant that converts the UV irradiation into Visible photons matching the solar cell absorption *** this end,experimentally obtained absorption and emission profiles of state-of-the-art down-shifting materials(i.e.,lanthanidebased organic-inorganic hybrids)are used to predict potential gains from harnessing the UV *** demonstrate that at least 94%of the impinging UV radiation can be effectively converted into the Visible spectral *** protection from high-energy photons contributes to the market deployment of perovskite solar cell technology,and may become crucial for Space applications under AM0 *** combining light trapping with luminescent downshifting layers,this work unravels a potential photonic solution to overcome UV degradation in PSCs while circumventing optical losses in ultrathin cells,thus improving both performance and stability.

关键词： stability perovskite shifting

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Drawing highly ordered MXene fibers from dynamically aggregated hydrogels

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Nano Research 2024年第11期17卷 9815-9821页

作者： Shengyang Zhou Xuan Li Yilin Zhang Joseph Halim Chao Xu Johanna Rosen Maria Strømme College of Materials Science and Engineering Sichuan University Chengdu 610065 China Nanotechnology and Functional Materials Department of Materials Sciences and Engineering The Ångström Laboratory Uppsala University Uppsala 751 03 Sweden Materials Design Department of Physics Chemistry and Biology (IFM) Linköping University Linköping 581 83 Sweden

Assembly of two-dimensional (2D) nanomaterials into well-organized architectures is pivotal for controlling their function and enhancing performance. As a promising class of 2D nanomaterials, MXenes have attracted significant interest for use in wearable electronics due to their unique electrical and mechanical properties. However, facile approaches for fabricating MXenes into macroscopic fibers with controllable structures are limited. In this study, we present a strategy for easily spinning MXene fibers by incorporating polyanions. The introduction of poly(acrylic acid) (PAA) into MXene colloids has been found to alter MXene aggregation behavior, resulting in a reduced concentration threshold for lyotropic liquid crystal phase. This modification also enhances the viscosity and shear sensitivity of MXene colloids. Consequently, we were able to draw continuous fibers directly from the gel of MXene aggregated with PAA. These fibers exhibit homogeneous diameter and high alignment of MXene nanosheets, attributed to the shear-induced long-range order of the liquid crystal phase. Furthermore, we demonstrate proof-of-concept applications of the ordered MXene fibers, including textile-based supercapacitor, sensor and electrical thermal management, highlighting their great potential applied in wearable electronics. This work provides a guideline for processing 2D materials into controllable hierarchical structures by regulating aggregation behavior through the addition of ionic polymers.

关键词： two-dimensional(2D)materials liquid crystal phase fiber spinning wearable electronics

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Stacking-dependent exchange bias in two-dimensional ferromagnetic/antiferromagnetic bilayers

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Chinese physics B 2024年第1期33卷 708-714页

作者：李慧平潘帅唯王喆向斌朱文光 International Center for Quantum Design of Functional Materials Hefei National Research Center for Physical Sciences at the MicroscaleUniversity of Science and Technology of ChinaHefei 230026China Department of Physics University of Science and Technology of ChinaHefei 230026China Department of Physics Southern University of Science and TechnologyShenzhen 518055China Department of Materials Science&Engineering University of Science and Technology of ChinaHefei 230026China

A clear microscopic understanding of exchange bias is crucial for its application in magnetic recording, and further progress in this area is desired. Based on the results of our first-principles calculations and Monte Carlo simulations,we present a theoretical proposal for a stacking-dependent exchange bias in two-dimensional compensated van der Waals ferromagnetic/antiferromagnetic bilayer heterostructures. The exchange bias effect emerges in stacking registries that accommodate inhomogeneous interlayer magnetic interactions between the ferromagnetic layer and different spin sublattices of the antiferromagnetic layer. Moreover, the on/off switching and polarity reversal of the exchange bias can be achieved by interlayer sliding, and the strength can be modulated using an external electric field. Our findings push the limits of exchange bias systems to extreme bilayer thickness in two-dimensional van der Waals heterostructures, potentially stimulating new experimental investigations and applications.

关键词： exchange bias two-dimensional ferromagnetic/antiferromagnetic bilayers asymmetric magnetic interaction

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Intrinsic multiferroicity in molybdenum oxytrihalides nanowires

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npj Computational materials 2024年第1期10卷 1310-1317页

作者： Chao Yang Yin Wang Menghao Wu Tai Min Center for Spintronics and Quantum Systems State Key Laboratory for Mechanical Behavior of MaterialsSchool of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an710049China Department of Physics International Center for Quantum and Molecular StructuresShanghai UniversityShanghai200444China School of Physics Huazhong University of Science and TechnologyWuhan430074China School of Materials Science and Intelligent Engineering Nanjing UniversitySuzhou215163China

Low-dimensional multiferroics,which simultaneously possess at least two primary ferroic order parameters,hold great promise for post-Moore electronic ***,intrinsic onedimensional(1D)multiferroics with the coexistence of ferroelectricity and ferromagnetism are still yet to be realized,which will be not only crucial for exploring the interplay between low-dimensionality and ferroelectric/ferromagnetic ordering but also significant in rendering application approaches for high density information technologies.

关键词： nanowires ferroelectric rendering

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Orbital-driven competition: Ferromagnetism and superconductivity in Li-intercalated transition metal dichalcogenides

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Physical Review B 2025年第2期111卷 L020505-L020505页

作者： Xiaotong Liao Liangliang Liu Liying Zhang Xiaoyu Zhao Chongze Wang Bing Wang Yu Jia J. Cho Key Laboratory for Special Functional Materials of Ministry of Education School of Materials Science and Engineering Henan University Kaifeng 475004 China Institute of Quantum Materials and Physics Henan Academy of Sciences Zhengzhou 450046 China Institute for Computational Materials Science Joint Center for Theoretical Physics(JCTP) School of Physics and Electronics Henan University Kaifeng 475004 China Department of Physics Research Institute for Natural Science Hanyang University 222 Wangsimni-ro Seongdong-Ku Seoul 04763 Korea

Symmetry breaking is a fundamental concept in condensed matter physics, driving various quantum phenomena. Layered transition metal dichalcogenides (TMDs) serve as an excellent platform for investigating electronic instabilities and emergent phases. Using first-principles calculations, we reveal a striking transformation in TiSe2 and ZrSe2 induced by Li intercalation. Specifically, TiSe2 transitions from a charge density wave state to a ferromagnetic phase, while ZrSe2 evolves from a semiconductor to a superconducting state. In LiTiSe2, the localization of Ti 3d orbitals creates overlapping van Hove singularities near the Fermi level, stabilizing a Stoner-type ferromagnetic phase via exchange interactions that break spin-rotational symmetry. In contrast, superconductivity in LiZrSe2 arises from enhanced electron-phonon coupling, facilitated by delocalized Zr 4d orbitals and Zr-Zr bond-stretching phonon modes, leading to Cooper pair condensation and the breaking of U(1) gauge symmetry. These findings highlight how variations in d-orbital localization and interatomic interactions govern distinct quantum phases, demonstrating the transformative potential of intercalation for tuning electronic properties and accessing unique quantum states in layered TMDs.

关键词： Charge density waves

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Heterophase junction engineering-induced Co spin-state modulation of CoSe_(2) for large-current hydrogen evolution reaction

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Rare Metals 2024年第6期43卷 2660-2670页

作者： Bao-Chai Xu Ya-Ping Miao Min-Qin Mao Dong-Lian Li Song Xie Wei-Hong Jin Shu Xiao Jing Wen Zaenab Abd-Allah Zhi-Tian Liu Xiang Peng Paul K.Chu Hubei Key Laboratory of Plasma Chemistry and Advanced Materials School of Materials Science and EngineeringWuhan Institute of TechnologyWuhan 430205China School of Textile Science and Engineering Xi'an Polytechnic UniversityXi'an 710048China Institute of Advanced Wear and Corrosion Resistant and Functional Materials Jinan UniversityGuangzhou 510632China Institute of Safety Science and Engineering South China University of TechnologyGuangzhou 510641China Department of Engineering Manchester Metropolitan UniversityManchester M156BHUK Department of Physics Department of Materials Science and Engineeringand Department of Biomedical EngineeringCity University of Hong KongHong Kong 999077China

Efficient electrocatalysts are vital to large-current hydrogen production in commercial water splitting for green energy ***,a novel heterophase engineering strategy is described to produce polymorphic CoSe_(2)*** composition of the electrocatalysts consisting of both cubic CoSe_(2)(c-CoSe_(2))and orthorhombic CoSe_(2)(o-CoSe_(2))phases can be controlled *** results demonstrate that junction-induced spin-state modulation of Co atoms enhances the adsorption of intermediates and accelerates charge transfer resulting in superior large-current hydrogen evolution reaction(HER)***,the CoSe_(2)based heterophase catalyst with the optimal c-CoSe_(2)content requires an overpotential of merely 240 mV to achieve 1,000 mA·cm^(-2)as well as a Tafel slope of 50.4 mV·dec^(-1).Furthermore,the electrocatalyst can maintain a large current density of 1,500 mA·cm^(-2)for over 320 h without *** results reveal the advantages and potential of heterophase junction engineering pertaining to design and fabrication of low-cost transition metal catalysts for large-current water splitting.

关键词： Heterophase junction Spin-state Hydrogen evolution reaction Large current electrochemical hydrogen production Water splitting

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Automating selective area electron diffraction phase identification using machine learning

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Journal of Materiomics 2024年第4期10卷 896-905页

作者： M.Mika N.Tomczak C.Finney J.Carter A.Aitkaliyeva Nuclear Engineering Program in Department of Materials Science University of Florida100 Rhines HallGainesville32611FLUSA Department of Materials Science&Engineering Case Western Reserve University2111 Martin Luther King Jr DrCleveland44106OHUSA

Selective area electron diffraction(SAED)patterns can provide valuable insight into the structure of a ***,the manual identification of collected patterns can be a significant bottleneck in the overall phase classification *** this work,we utilize the recent advances in computer vision and machine learning(ML)to automate the indexing of SAED *** performance of six different ML algorithms is demonstrated using metallic plutonium-zirconium *** most successful approach trained a neural network(NN)to make a classification of the phase and zone axis,and then utilized a second NN to synthesize multiple independent predictions of different tilts in a single sample to make an overall phase *** results demonstrate that automated SAED phase identification using ML is a viable route to accelerate materials characterization.

关键词： Selective area electron diffraction Machine learning Phase identification Metallic fuels Pu alloys

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