Unveiling the in-plane anisotropic dielectric waveguide modes in α-MoO_(3) flakes

The unique in-plane and out-of-plane anisotropy of α-MoO_(3) has attracted considerable interest with regard to potential optoelectronic applications. However, most research has focused on the mid-infrared spectrum, leaving its properties and applications in the visible and near-infrared light spectrum less explored. This study advances the understanding of waveguiding properties of α-MoO_(3) by near-field imaging of the waveguide modes along the [100] and [001] directions of α-MoO_(3) flakes at 633 nm and 785 nm. We investigate the effects of flake thickness and documented the modes' dispersion relationships, which is crucial for tailoring the optical responses of α-MoO_(3) in device applications. Our findings enhance the field of research into α-MoO_(3), highlighting its utility in fabricating next-generation optoelectronic devices due to its unique optically anisotropic waveguide.

p‑Type Two‑Dimensional Semiconductors:From Materials Preparation to Electronic Applications

Two-dimensional(2D)materials are regarded as promising candidates in many applications,including electronics and optoelectronics,because of their superior properties,including atomic-level thickness,tunable bandgaps,large specific surface area,and high carrier mobility.In order to bring 2D materials from the laboratory to industrialized applications,materials preparation is the first prerequisite.Compared to the n-type analogs,the family of p-type 2D semiconductors is relatively small,which limits the broad integration of 2D semiconductors in practical applications such as complementary logic circuits.So far,many efforts have been made in the preparation of p-type 2D semiconductors.In this review,we overview recent progresses achieved in the preparation of p-type 2D semiconductors and highlight some promising methods to realize their controllable preparation by following both the top-down and bottom-up strategies.Then,we summarize some significant application of p-type 2D semiconductors in electronic and optoelectronic devices and their superiorities.In end,we conclude the challenges existed in this field and propose the potential opportunities in aspects from the discovery of novel p-type 2D semiconductors,their controlled mass preparation,compatible engineering with silicon production line,high-κdielectric materials,to integration and applications of p-type 2D semiconductors and their heterostructures in electronic and optoelectronic devices.Overall,we believe that this review will guide the design of preparation systems to fulfill the controllable growth of p-type 2D semiconductors with high quality and thus lay the foundations for their potential application in electronics and optoelectronics.

MatChat: A large language model and application service platform for materials science

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these chemical processes accurately. However, recent advancements in generative artificial intelligence(GAI), including automated text generation and question–answering systems, coupled with fine-tuning techniques, have facilitated the deployment of large-scale AI models tailored to specific domains. In this study, we harness the power of the LLaMA2-7B model and enhance it through a learning process that incorporates 13878 pieces of structured material knowledge data.This specialized AI model, named Mat Chat, focuses on predicting inorganic material synthesis pathways. Mat Chat exhibits remarkable proficiency in generating and reasoning with knowledge in materials science. Although Mat Chat requires further refinement to meet the diverse material design needs, this research undeniably highlights its impressive reasoning capabilities and innovative potential in materials science. Mat Chat is now accessible online and open for use, with both the model and its application framework available as open source. This study establishes a robust foundation for collaborative innovation in the integration of generative AI in materials science.

Energy Landscape and Phase Competition of CsV_(3)Sb_(5),CsV_(6)Sb_(6)and TbMn_(6)Sn_(6)-Type Kagome Materials

Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials.In this study,we performed element substitutions on CsV_(3)Sb_(5)with space group P 6/mmm,TbMn_(6)Sn_(6)with space group P 6/mmm,and CsV_(6)Sb_(6)with space group R3m,as the parent compounds.Totally 4158 materials were obtained through element substitutions,and these materials were then calculated via density functional theory in high-throughput mode.Afterwards,48 materials were identified with high thermodynamic stability(E_(hull)<5 meV/atom).Furthermore,we compared the thermodynamic stability of three different phases with the same elemental composition and predicted some competing phases that may arise during material synthesis.Finally,by calculating the electronic structures of these materials,we attempted to identify patterns in the electronic structure variations as the elements change.This study provides guidance for discovering promising AM_(3)X_(5)/AM_(6)X_(6)Kagome materials from a vast phase space.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Reversible solid-liquid conversion enabled by self-capture effect for stable non-flow zinc-bromine batteries

Non-flow aqueous zinc-bromine batteries without auxiliary components(e.g.,pumps,pipes,storage tanks)and ion-selective membranes represent a cost-effective and promising technology for large-scale energy storage.Unfortunately,they generally suffer from serious diffusion and shuttle of polybromide(Br^(-),Br^(3-))due to the weak physical adsorption between soluble polybromide and host carbon materials,which results in low energy efficiency and poor cycling stability.Here,we develop a novel self-capture organic bromine material(1,10-bis[3-(trimethylammonio)propyl]-4,4'-bipyridinium bromine,NVBr4)to successfully realize reversible solid complexation of bromide components for stable non-flow zinc-bromine battery applications.The quaternary ammonium groups(NV^(4+)ions)can effectively capture the soluble polybromide species based on strong chemical interaction and realize reversible solid complexation confined within the porous electrodes,which transforms the conventional“liquid-liquid”conversion of soluble bromide components into“liquid-solid”model and effectively suppresses the shuttle effect.Thereby,the developed non-flow zinc-bromide battery provides an outstanding voltage platform at 1.7 V with a notable specific capacity of 325 mAh g^(-1)NVBr4(1 A g^(-1)),excellent rate capability(200 mAh g^(-1)NVBr4 at 20 A g^(-1)),outstanding energy density of 469.6 Wh kg^(-1)and super-stable cycle life(20,000 cycles with 100%Coulombic efficiency),which outperforms most of reported zinc-halogen batteries.Further mechanism analysis and DFT calculations demonstrate that the chemical interaction of quaternary ammonium groups and bromide species is the main reason for suppressing the shuttle effect.The developed strategy can be extended to other halogen batteries to obtain stable charge storage.

Ti_(3)C_(2)T_(x) MXene/carbon composites for advanced supercapacitors:Synthesis,progress,and perspectives

MXenes are a family of two-dimensional(2D)layered transition metal carbides/nitrides that show promising potential for energy storage applications due to their high-specific surface areas,excellent electron conductivity,good hydrophilicity,and tunable terminations.Among various types of MXenes,Ti_(3)C_(2)T_(x) is the most widely studied for use in capacitive energy storage applications,especially in supercapacitors(SCs).However,the stacking and oxidation of MXene sheets inevitably lead to a significant loss of electrochemically active sites.To overcome such challenges,carbon materials are frequently incorporated into MXenes to enhance their electrochemical properties.This review introduces the common strategies used for synthesizing Ti_(3)C_(2)T_(x),followed by a comprehensive overview of recent developments in Ti_(3)C_(2)T_(x)/carbon composites as electrode materials for SCs.Ti_(3)C_(2)T_(x)/carbon composites are categorized based on the dimensions of carbons,including 0D carbon dots,1D carbon nanotubes and fibers,2D graphene,and 3D carbon materials(activated carbon,polymer-derived carbon,etc.).Finally,this review also provides a perspective on developing novel MXenes/carbon composites as electrodes for application in SCs.

Anelasticity to plasticity transition in a model two-dimensional amorphous solid

Anelasticity, as an intrinsic property of amorphous solids, plays a significant role in understanding their relaxation and deformation mechanism. However, due to the lack of long-range order in amorphous solids, the structural origin of anelasticity and its distinction from plasticity remain elusive. In this work, using frozen matrix method, we study the transition from anelasticity to plasticity in a two-dimensional model glass. Three distinct mechanical behaviors, namely,elasticity, anelasticity, and plasticity, are identified with control parameters in the amorphous solid. Through the study of finite size effects on these mechanical behaviors, it is revealed that anelasticity can be distinguished from plasticity.Anelasticity serves as an intrinsic bridge connecting the elasticity and plasticity of amorphous solids. Additionally, it is observed that anelastic events are localized, while plastic events are subextensive. The transition from anelasticity to plasticity is found to resemble the entanglement of long-range interactions between element excitations. This study sheds light on the fundamental nature of anelasticity as a key property of element excitations in amorphous solids.

High energy density in ultra-thick and flexible electrodes enabled by designed conductive agent/binder composite

Thick electrodes can increase incorporation of active electrode materials by diminishing the proportion of inactive constituents,improving the overall energy density of batteries.However,thick electrodes fabricated using the conventional slurry casting approach frequently exhibit an exacerbated accumulation of carbon additives and binders on their surfaces,invariably leading to compromised electrochemical properties.In this study,we introduce a designed conductive agent/binder composite synthesized from carbon nanotube and polytetrafluoroethylene.This agent/binder composite facilitates production of dry-process-prepared ultra-thick electrodes endowed with a three-dimensional and uniformly distributed percolative architecture,ensuring superior electronic conductivity and remarkable mechanical resilience.Using this approach,ultra-thick LiCoO_(2)(LCO) electrodes demonstrated superior cycling performance and rate capabilities,registering an impressive loading capacity of up to 101.4 mg/cm^(2),signifying a 242% increase in battery energy density.In another analytical endeavor,time-of-flight secondary ion mass spectroscopy was used to clarify the distribution of cathode electrolyte interphase(CEI) in cycled LCO electrodes.The results provide unprecedented evidence explaining the intricate correlation between CEI generation and carbon distribution,highlighting the intrinsic advantages of the proposed dry-process approach in fine-tu ning the CEI,with excellent cycling performance in batteries equipped with ultra-thick electrodes.

Databases of 2D material-substrate interfaces and 2D charged building blocks

Discovery of materials using“bottom-up”or“top-down”approach is of great interest in materials science.Layered materials consisting of two-dimensional(2D)building blocks provide a good platform to explore new materials in this respect.In van der Waals(vdW)layered materials,these building blocks are charge neutral and can be isolated from their bulk phase(top-down),but usually grow on substrate.In ionic layered materials,they are charged and usually cannot exist independently but can serve as motifs to construct new materials(bottom-up).In this paper,we introduce our recently constructed databases for 2D material-substrate interface(2DMSI),and 2D charged building blocks.For 2DMSI database,we systematically build a workflow to predict appropriate substrates and their geometries at substrates,and construct the 2DMSI database.For the 2D charged building block database,1208 entries from bulk material database are identified.Information of crystal structure,valence state,source,dimension and so on is provided for each entry with a json format.We also show its application in designing and searching for new functional layered materials.The 2DMSI database,building block database,and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

Enhanced superelasticity and reversible elastocaloric effect in nano-grained NiTi alloys with low stress hysteresis

Solid-state cooling technologies have been considered as potential alternatives for vapor compression cooling systems.The search for refrigeration materials displaying a unique combination of pronounced caloric effect,low hysteresis,and high reversibility on phase transformation was very active in recent years.Here,we achieved increase in the elastocaloric reversibility and decrease in the friction dissipation of martensite transformations in the superelastic nano-grained NiTi alloys obtained by cold rolling and annealing treatment,with very low stress hysteresis(6.3 MPa)under a large applied strain(5%).Large adiabatic temperature changes(△T_(max)=16.3 K atε=5%)and moderate COP_(mater)values(maximum COP_(mater)=11.8 atε=2%)were achieved.The present nano-grained NiTi alloys exhibited great potential for applications as a highly efficient elastocaloric material.

Structural color of metallic glass through picosecond laser

The alteration in surface color of metallic glasses(MGs)holds great significance in the context of microstructuredesign and commercial utility.It is essential to accurately describe the structures that are formed during the laser and colorseparation processes in order to develop practical laser coloring applications.Due to the high oxidation sensitivity of Labasedmetallic glass,it can broaden the color range but make it more complex.Structure coloring by laser processing on thesurface of La-based metallic glass can be conducted after thermoplastic forming.It is particularly important to clarify therole of structure and composition in the surface coloring process.The aim is to study the relationship between amorphoussurface structural color,surface geometry,and oxide formation by laser processing in metallic glasses.The findings revealedthat the periodic structure primarily determines the surface color at laser energy densities below 1.0 J/mm^(2).In contrast,thesurface color predominantly depends on the proportion of oxides that are formed when energy densities exceed 1.0 J/mm^(2).Consequently,this study provides a novel concept for the fundamental investigation of laser coloring and establishes a newavenue for practical application.

Effect of Lewis acid-base additive on lead-free Cs_(2)SnI_(6) thin film prepared by direct solution coating process

Inorganic Cs_(2)SnI_(6) perovskite has exhibited substantial potential for light harvesting due to its exceptional optoelectronic properties and remarkable stability in ambient conditions.The charge transport characteristics within perovskite films are subject to modulation by various factors,including crystalline orientation,morphology,and crystalline quality.Achieving preferred crystalline orientation and film morphology via a solution-based process is challenging for Cs_(2)SnI_(6) films.In this work,we employed thiourea as an additive to optimize crystal orientation,enhance film morphology,promote crystallization,and achieve phase purity.Thiourea lowers the surface energy of the(222)plane along the(111)direction,confirmed by x-ray diffraction,x-ray photoelectron spectroscopy,ultraviolet photoelectron spectroscopy studies,and density functional theory calculations.Varying thiourea concentration enables a bandgap tuning of Cs_(2)SnI_(6) from 1.52 eV to1.07 eV.This approach provides a novel method for utilizing Cs_(2)SnI_(6) films in high-performance optoelectronic devices.

Effect of overheating-induced minor addition on Zr-based metallic glasses

Melt treatment is well known to have an important influence on the properties of metallic glasses(MGs).However,for the MGs quenched from different melt temperatures with a quartz tube,the underlying physical origin responsible for the variation of properties remains poorly understood.In the present work,we systematically studied the influence of melt treatment on the thermal properties of a Zr50Cu36Al14 glass-forming alloy and unveiled the microscopic origins.Specifically,we quenched the melt at different temperatures ranging from 1.1Tl to 1.5Tl(Tl is the liquidus temperature)to obtain melt-spun MG ribbons and investigated the variation of thermal properties of the MGs upon heating.We found that glass transition temperature,Tg,increases by as much as 36 K,and the supercooled liquid region disappears in the curve of differential scanning calorimetry when the melt is quenched at a high temperature up to 1.5Tl.The careful chemical analyses indicate that the change in glass transition behavior originates from the incorporation of oxygen and silicon in the molten alloys.The incorporated oxygen and silicon can both enhance the interactions between atoms,which renders the cooperative rearrangements of atoms difficult,and thus enhances the kinetic stability of the MGs.

Single crystal growth and transport properties of narrow-bandgap semiconductor RhP_(2)

We report the growth of high-quality single crystals of RhP_(2),and systematically study its structure and physical properties by transport,magnetism,and heat capacity measurements.Single-crystal x-ray diffraction reveals that RhP_(2) adopts a monoclinic structure with the cell parameters a=5.7347(10)A,b=5.7804(11)A,and c=5.8222(11)A,space group P2_(1)/c(No.14).The electrical resistivityρ(T)measurements indicate that RhP_(2) exhibits narrow-bandgap behavior with the activation energies of 223.1 meV and 27.4 meV for two distinct regions,respectively.The temperaturedependent Hall effect measurements show electron domain transport behavior with a low charge carrier concentration.We find that RhP_(2) has a high mobilityμ_(e)~210 cm^(2)·V^(-1)·s^(-1)with carrier concentrations n_(e)~3.3×10^(18)cm^(3) at 300 K with a narrow-bandgap feature.The high mobilityμ_(e) reaches the maximum of approximately 340 cm^(2)·V^(-1)·s^(-1)with carrier concentrations n_^(e)~2×10^(18)cm^(-3)at 100 K.No magnetic phase transitions are observed from the susceptibilityχ(T)and specific heat C_(p)(T)measurements of RhP_(2).Our results not only provide effective potential as a material platform for studying exotic physical properties and electron band structures but also motivate further exploration of their potential photovoltaic and optoelectronic applications.

Universal basis underlying temperature, pressure and size induced dynamical evolution in metallic glass-forming liquids

The dramatic temperature-dependence of liquids dynamics has attracted considerable scientific interests and efforts in the past decades, but the physics of which remains elusive. In addition to temperature, some other parameters, such as pressure, loading and size, can also tune the liquid dynamics and induce glass transition, which makes the situation more complicated. Here, we performed molecular dynamics simulations for Ni_(50)Zr_(50) bulk liquid and nanodroplet to study the dynamics evolution in the complex multivariate phase space, especially along the isotherm with the change of pressure or droplet size. It is found that the short-time Debye–Waller factor universally determines the long-time relaxation dynamics no matter how the temperature, pressure or size changes. The basic correlation even holds at the local atomic scale. This finding provides general understanding of the microscopic mechanism of dynamic arrest and dynamic heterogeneity.

Absence of BCS–BEC crossover in FeSe_(0.45)Te_(0.55) superconductor

In iron-based superconductor Fe(Se,Te), a flat band-like feature near the Fermi level was observed around the Brillouin zone center in the superconducting state. It is under debate whether this is the evidence on the presence of the BCS–BEC[Bardeen–Cooper–Schrieffer(BCS), Bose–Einstein condensation(BEC)] crossover in the superconductor. High-resolution laser-based angle-resolved photoemission measurements are carried out on high quality single crystals of FeSe_(0.45)Te_(0.55) superconductor to address the issue. By employing different polarization geometries, we have resolved and isolated the dyz band and the topological surface band, making it possible to study their superconducting behaviors separately. The dyz band alone does not form a flat band-like feature in the superconducting state and the measured dispersion can be well described by the BCS picture. We find that the flat band-like feature is formed from the combination of the dyz band and the topological surface state band in the superconducting state. These results reveal the origin of the flat band-like feature and rule out the presence of BCS-BEC crossover in Fe(Se,Te) superconductor.

FL-Online:An x-ray crystallographic web-server for atomic-scale structure analysis of biomolecule

FL-Online(http://fanlab.ac.cn) is an out-of-box modern web service featuring a user-friendly interface and simplified parameters, providing academic users with access to a series of online programs for biomolecular crystallography, including SAPI-online, OASIS-online, C-IPCAS-online and a series of upcoming software releases. Meanwhile, it is a highly scalable and maintainable web application framework that provides a powerful and flexible solution for academic web development needs. All the codes are open-source under MIT licenses in GitHub.

Maskless fabrication of quasi-omnidirectional V-groove solar cells using an alkaline solution-based method

Silicon passivated emitter and rear contact(PERC) solar cells with V-groove texture were fabricated using maskless alkaline solution etching with in-house developed additive. Compared with the traditional pyramid texture, the V-groove texture possesses superior effective minority carrier lifetime, enhanced p–n junction quality and better applied filling factor(FF). In addition, a V-groove texture can greatly reduce the shading area and edge damage of front Ag electrodes when the V-groove direction is parallel to the gridline electrodes. Due to these factors, the V-groove solar cells have a higher efficiency(21.78%) than pyramid solar cells(21.62%). Interestingly, external quantum efficiency(EQE) and reflectance of the V-groove solar cells exhibit a slight decrease when the incident light angle(θ) is increased from 0° to 75°, which confirms the excellent quasi omnidirectionality of the V-groove solar cells. The proposed V-groove solar cell design shows a 2.84% relative enhancement of energy output over traditional pyramid solar cells.

Capturing the non-equilibrium state in light–matter–free-electron interactions through ultrafast transmission electron microscopy

Ultrafast transmission electron microscope(UTEM) with the multimodality of time-resolved diffraction, imaging,and spectroscopy provides a unique platform to reveal the fundamental features associated with the interaction between free electrons and matter. In this review, we summarize the principles, instrumentation, and recent developments of the UTEM and its applications in capturing dynamic processes and non-equilibrium transient states. The combination of the transmission electron microscope with a femtosecond laser via the pump–probe method guarantees the high spatiotemporal resolution, allowing the investigation of the transient process in real, reciprocal and energy spaces. Ultrafast structural dynamics can be studied by diffraction and imaging methods, revealing the coherent acoustic phonon generation and photoinduced phase transition process. In the energy dimension, time-resolved electron energy-loss spectroscopy enables the examination of the intrinsic electronic dynamics of materials, while the photon-induced near-field electron microscopy extends the application of the UTEM to the imaging of optical near fields with high real-space resolution. It is noted that light–free-electron interactions have the ability to shape electron wave packets in both longitudinal and transverse directions, showing the potential application in the generation of attosecond electron pulses and vortex electron beams.