jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Catherine Cazelles | Jorge Linarès | Pierre‐Richard Dahoo | Kamel Boukheddaden
Source: European Journal of Inorganic Chemistry (article, 2025-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The Role of Substrates in 2D Spin‐Crossover Systems: Insights From Monte Carlo Simulations Within the Ising‐Like Model Spin‐crossover (SCO) molecular solids are a class of coordination compounds exhibiting hysteretic thermal transitions between low‐spin (LS) and high‐spin (HS) states, making them capable of collective switching between these two states in response to external stimuli such as temperature, pressure, and electric fields. This bistable behavior directly paves the way for breakthrough technological applications in the field of molecular sensors, molecular switches, and actuators. For thermally induced spin transitions, the transition temperature ( T up ) on heating, at which the system switches from the LS to the HS, is strongly influenced by the ligands coordinating the metal center. In this study, we investigate the effect of the substrate on T up in SCO nanostructures, focusing on how subtle substrate‐induced interactions can modulate the transition temperature. To this end, we model substrate effects through an extended Ising‐like Hamiltonian, solved using Monte Carlo simulations. The results show that substrate interactions can be used to significantly fine‐tune the thermal transition temperature, modify the width of the hysteresis, and induce either abrupt or gradual switching as needed. This groundbreaking control offers a radical new perspective for the design and optimization of next‐generation SCO devices, enabling the creation, among other applications, of precision‐engineered temperature sensors for complex systems. Bistability ; Monte Carlo method ; Substrate (aquarium) ; Thermal ; Spin crossover ; Molecular dynamics ; Thermal fluctuations ; Electric field Magnetism in coordination complexes ; Magnetic properties of thin films ; Organic Light-Emitting Diodes Research
Authors: Min Zheng | Fangtian Liu | Di Yang | Chaoji Chen | X. Dong | Hongbing Deng
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chitosan-Intercalated Rectorite/Biomass Carbon Aerogels with Enhanced Heterogeneous Interfaces for Broadband Microwave Absorption Materials science ; Microwave ; Carbonization ; Reflection loss ; Absorption (acoustics) ; Composite number ; Chitosan ; Carbon fibers ; Nanotechnology ; Aerogel ; Chemical engineering ; Composite material ; Telecommunications ; Computer science Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Thulitha M. Abeywickrama | Yuanbing Mao
Source: Advanced Optical Materials (article, 2025-11-17)
Field: Materials Science — Materials Chemistry

Modulating Trap Characteristics of Ca <sub>3</sub> Ga <sub>4</sub> O <sub>9</sub> :Tb <sup>3+</sup> by Neighboring Co‐Doping Strategy for Optical Information Storage Abstract Optically stimulated luminescence (OSL) materials offer significant potential for optical data storage (ODS) and anticounterfeiting applications. However, there are limited available OSL materials with deep traps, narrow trap distribution, and high trap density for such applications. Here, a neighboring co‐doping strategy is employed to tune persistent luminescence (PersL) and OSL properties of Ca 3 Ga 4 O 9 :Tb 3+ (CGOT) phosphor by Dy 3+ and Eu 3+ by modifying the trap depth, density, and distribution. Specifically, the effects of co‐doping on the crystal structure and unique characteristics of their trap depth, density, and distribution, along with PersL, thermally stimulated luminescence (TSL), and OSL properties have been analyzed. The observed strong bluish‐green PersL and OSL demonstrate varying intensity and decay profiles depending on the co‐dopant. The Ca 2.97 Ga 4 O 9 :0.5%Tb 3+ ,0.5%RE 3+ sample exhibits controllable photon release and adjustable shallow and deep trap depth, density, and distribution under both thermal and optical stimuli, leading to the formation of either shallow or deep traps with variable trap levels or eliminating them, ultimately improving their performance for ODS applications. This work highlights that trap modulation via neighboring co‐doping of RE ions is an effective approach to fine‐tune the PersL, TSL, and OSL properties of Ca 2.985‐x% Ga 4 O 9 :0.5%Tb 3+ ,x%RE 3+ for ODS and other potential applications. Luminescence ; Trap (plumbing) ; Phosphor ; Optically stimulated luminescence ; Thermal ; Ion trap ; Ion ; Persistent luminescence Luminescence Properties of Advanced Materials ; Radiation Detection and Scintillator Technologies ; Microwave Dielectric Ceramics Synthesis
Authors: Kangjian Cheng | Jingyan Huang | Wen Siang Lew
Source: IEEE Transactions on Semiconductor Manufacturing (article, 2025-02-10)
Field: Materials Science — Materials Chemistry

Enhanced Silicon Crystallization on Dielectric Materials at Reduced Temperature We report the demonstration of the crystallization of amorphous arsenic and boron-doped silicon films on dielectric substrates at reduced thermal budgets. The conventional methods to form polycrystalline silicon generally require growth temperatures of at least <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$600~^{\circ }$ </tex-math></inline-formula>C, or high-temperature post-annealing to transform the silicon structure from amorphous into polycrystalline. Here, we show the formation of high-quality polycrystalline silicon at temperatures between <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$500~^{\circ }$ </tex-math></inline-formula>C and <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$550~^{\circ }$ </tex-math></inline-formula>C, which helps to reduce the thermal budget strain on heterojunction bipolar transistor devices. This advancement is attained by selecting buffer layer materials and fine-tuning film thickness. A notable increase in the film conductivity was observed, with improvements of 66% and 1719% for arsenic and boron-doped silicon films, respectively, compared to structured-mixed silicon films. The crystalline nature of the films is confirmed through top-view scanning electron microscopy coupled with ImageJ software analysis, offering a rapid, inline approach for crystal percentage quantification. Additionally, cross-sectional transmission electron microscopy analyses verify the complete film crystallization. Crystallization ; Materials science ; Dielectric ; Silicon ; Electronic engineering ; Optoelectronics ; Composite material ; Engineering physics ; Chemical engineering ; Engineering Silicon Nanostructures and Photoluminescence ; Solidification and crystal growth phenomena ; Thin-Film Transistor Technologies
Authors: Wei Zhang | Jie Kong | Wenting Liu | Rui Zhao | Jiachen Zhang | Hai-Ning Deng | Zhen Lei | Quan‐Ming Wang | Yi Luo | Meng Zhou
Source: Angewandte Chemie (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Atomic‐Level Engineering of Au–Ag Nanoclusters Enables Divergent Triplet Emission Abstract Triplet‐state‐based luminescence holds great promise for next‐generation optoelectronic materials, yet its mechanistic modulation through structural control remains a fundamental challenge for nanomaterials. Here, we present a comparative study of two atomically precise nanoclusters, Au 6 Ag 2 and Au 6 Ag 4 , which feature an identical Au 6 core but differ subtly in Ag atom count and ligand coordination. Despite their structural similarity and triplet dominated emission origin, the results herein reveal that Au 6 Ag 2 exhibits phosphorescence, whereas Au 6 Ag 4 demonstrates dual emission involving both phosphorescence and thermally activated delayed fluorescence (TADF). The contrasting behaviors arise from fine‐tuning the silver contents and organic ligands, which alters photoluminescence nature without modifying the metal core. This work highlights a structure‐driven approach to regulating triplet‐state photoluminescence in metal nanoclusters and offers a blueprint for designing next‐generation triplet‐emissive materials. Nanoclusters ; Photoluminescence ; Phosphorescence ; Luminescence ; Fluorescence ; Atom (system on chip) ; Metal Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Alina Szukalska | Anna Grabarz | Bartłomiej Potaniec | Maria Zdończyk | Anna Popczyk | K. Waszkowska | Houda El Karout | Joanna Cybińska | B. Sahraoui | Jarosław Myśliwiec
Source: The Journal of Physical Chemistry B (article, 2025-02-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

From Theory to Practice: Advanced Nonlinear Optics and Multicolor, Tunable Fluorescence of Acedan Dyes Acedan (ADN) and its derivatives are versatile dyes known for their donor-acceptor properties that can be fine-tuned for numerous spectroscopic applications. Currently, they are widely used as fluorescent probes for labeling biomolecules and cellular organelles. This study examines the newly discovered multifunctionality of three ADN chromophores, amplifying their application perspectives. We employ TD-DFT methods to guide, discuss, and support experimental research. Furthermore, by utilizing nonlinear optical (NLO) techniques such as the Maker fringes method to evaluate third harmonic generation (THG) and all-optical switching (optical Kerr effect, OKE), we show that ADN derivatives exhibit remarkable NLO properties. Specifically, in THG experiments, ADN1, ADN2, and ADN3 reveal signals approximately 2.5, 2.0, and 12.0 times stronger, respectively, than the reference material (silica). Additionally, the OKE experiment confirms ADNs' photoinduced birefringence. Examined acedanes can also exhibit polychromatic fluorescence and energy transfer between individual components in two- and three-dye arrangements. Consequently, this comprehensive study offers valuable insights for applications, such as light-emitting diodes, sensors, projectors, and displays. Fluorescence ; Chromophore ; Birefringence ; Materials science ; Optoelectronics ; Nonlinear optical ; Förster resonance energy transfer ; Biomolecule ; Second-harmonic generation ; Acceptor ; Energy transfer ; Nonlinear optics ; Optics ; Nanotechnology ; Nonlinear system ; Chemistry ; Photochemistry ; Chemical physics ; Physics ; Laser Nonlinear Optical Materials Research ; Spectroscopy and Quantum Chemical Studies ; Photochemistry and Electron Transfer Studies
Authors: V. F. Correa | D. J. García | María Florencia Márquez‐Zavalía | N. Haberkorn
Source: Physical Review Materials (article, 2025-08-12)
Field: Materials Science — Materials Chemistry

One-dimensional thermal expansivity in natural rhodochrosite (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MnCO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>) Single crystals of natural rhodochrosite show a large phonon-driven thermal expansivity along the trigonal $c$ axis $({\ensuremath{\alpha}}_{\ensuremath{\parallel}}=\frac{1}{c}{(\frac{\ensuremath{\partial}c}{\ensuremath{\partial}T})}_{p}=1.53\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}5}\phantom{\rule{0.16em}{0ex}}{\text{K}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}\text{at}\phantom{\rule{0.16em}{0ex}}\phantom{\rule{0.16em}{0ex}}T=120\phantom{\rule{0.16em}{0ex}}\text{K})$ and a negligible expansivity perpendicular to it $({\ensuremath{\alpha}}_{\ensuremath{\perp}}=\frac{1}{a}{(\frac{\ensuremath{\partial}a}{\ensuremath{\partial}T})}_{p}=0.057\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}5}\phantom{\rule{0.16em}{0ex}}{\text{K}}^{\ensuremath{-}1}\text{at}\phantom{\rule{0.16em}{0ex}}\phantom{\rule{0.16em}{0ex}}T=120\phantom{\rule{0.16em}{0ex}}\text{K})$. Impurities in minor concentrations, particularly calcium, seem to be responsible for this one-dimensional thermal expansivity. Interestingly, at lower temperatures ($T\ensuremath{\lesssim}$ 50 K) where the magnetic interactions switch on, ${\ensuremath{\alpha}}_{\ensuremath{\perp}}$ awakens and gives rise to an anisotropic three-dimensional magnetic thermal expansivity, most probably associated with a prominent isotropic magnetoelastic coupling. This is confirmed by magnetostriction experiments. Our results show that expansivity can be easily fine-tuned (from positive to negative) by small amounts of impurities naturally present in carbonate minerals, in contrast with much more sophisticated methods used in functional materials. Materials science ; Artificial intelligence ; Computer science Thermal Expansion and Ionic Conductivity ; Magnesium Oxide Properties and Applications ; Polymer Nanocomposites and Properties
Authors: Magdalena Lederbauer | Siddharth Betala | Xiyao Li | Ayush Jain | Amine Sehaba | Georgia Channing | G. Germain | Anamaria Leonescu | Faris Flaifil | Alfonso Amayuelas | Alexandre Nozadze | Stefan P. Schmid | Mohd Zaki | Sudheesh Kumar Ethirajan | Elton Pan | Mathilde Franckel | Alexandre Duval | N M Anoop Krishnan | S. Gleason
Source: ArXiv.org (preprint, 2025-10-28)
Field: Materials Science — Materials Chemistry

LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic analysis. In this paper, we propose a multi-modal toolbox that employs large language models (LLMs) and vision language models (VLMs) to automatically extract and organize synthesis procedures and performance data from materials science publications, covering text and figures. We curated 81k open-access papers, yielding LeMat-Synth (v 1.0): a dataset containing synthesis procedures spanning 35 synthesis methods and 16 material classes, structured according to an ontology specific to materials science. The extraction quality is rigorously evaluated on a subset of 2.5k synthesis procedures through a combination of expert annotations and a scalable LLM-as-a-judge framework. Beyond the dataset, we release a modular, open-source software library designed to support community-driven extension to new corpora and synthesis domains. Altogether, this work provides an extensible infrastructure to transform unstructured literature into machine-readable information. This lays the groundwork for predictive modeling of synthesis procedures as well as modeling synthesis--structure--property relationships. Toolbox ; Scalability ; Extensibility ; Ontology ; Software ; Scientific literature ; Extension (predicate logic) ; Knowledge extraction Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Inorganic Chemistry and Materials
Authors: Zhiqiang Chen (218692) | Yang Yu (4292) | Xiaofei Tan (3340308) | Jiaxin Wang (483624) | Siyu Xu (800404) | Yi Wang (32470)
Source: Figshare (article, 2025-10-23)
Field: Chemistry — Physical and Theoretical Chemistry

The Influence ofIntramolecular CC Numberon the ESIPT Reactions of HBTM Derivatives: A Theoretical Study In the work, theoretical calculations were utilized to explore how the count of intramolecular double bonds influences the excited-state intramolecular proton transfer (ESIPT) reaction in HBTM derivatives. Three derivatives, namely, HBTM-1 (HBTM: 4-methyl-2-benzothiazolyl-6-pyrimidine vinylphenol), HBTM-2, and HBTM-3, were designed, and their geometric structures in the S<sub>0</sub> and S<sub>1</sub> states were optimized in DMSO solvent using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The results show that as the number of intramolecular CC double bonds increases, the strength of intramolecular hydrogen bonds gradually weakens, accompanied by an increase in the energy barrier of the ESIPT reaction, making the process more difficult. Additionally, analyses of frontier molecular orbitals and Sr reveal a negative correlation between the count of double bonds and the intramolecular charge transfer effect. It was also found that a rise in the number of double bonds results in a redshift of the fluorescence emission wavelength and an increase in the Stokes shift. These findings not only provide a theoretical basis for the molecular design of fluorescent derivatives based on the HBTM scaffold but also offer new insights into the fine-tuning of the ESIPT process. Intramolecular force ; Density functional theory ; Hydrogen bond ; Double bond ; Molecular orbital ; Fluorescence ; Stokes shift Photochemistry and Electron Transfer Studies ; Luminescence and Fluorescent Materials ; Photodynamic Therapy Research Studies
Authors: Seonghwan Kim | Arindam Phani | Alexander S. Behr | Balasubramanian Sriniva | Éric Finot | Thomas Thundat
Source: Research Square (preprint, 2025-03-18)
Field: Materials Science — Surfaces, Coatings and Films

Transitional-Tapping AFM: Probing Stochastic Molecular Dynamics at Sub-kBT Precision Tapping ; Atomic force microscopy ; Dynamics (music) ; Stochastic dynamics ; Molecular dynamics ; Statistical physics ; Computer science ; Materials science ; Nanotechnology ; Physics ; Chemistry ; Computational chemistry ; Acoustics Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Advanced Electron Microscopy Techniques and Applications
Authors: Florence J. Müller | Alec Pellicciotti | Shivaprakash N. Ramakrishna | Lucio Isa | Michael A. Bevan | Jan Vermant
Source: Langmuir (article, 2025-09-24)
Field: Materials Science — Materials Chemistry

Fabrication and Modeling of a Thermoreversible Modular Core–Shell Colloidal System A widely used model system in rheological studies of colloidal gels consists of octadecyl-coated silica particles that undergo thermoreversible gelation in specific suspending media. Their standard synthesis protocol involves an etherification of octadecanol and suffers from poor reproducibility with varying grafting densities and, therefore, transition temperatures. To overcome this limitation, we present here an alternative approach using an amine-yne click-like reaction to graft octadecyl chains onto the particle surface with high fidelity. Suspended in tetradecane, these particles exhibit a reversible liquid-solid transition below 20 °C─making them ideal for comparative studies, particularly by avoiding complications in the rheological characterization due to loading history or thixotropic effects. By fine-tuning the reaction conditions, we precisely control the grafting density─and thus the gelation. The resulting interparticle interactions can be described as a superposition of temperature-dependent forces: repulsion at high temperatures, van der Waals attraction, and temperature-dependent chain-chain interactions, and their resulting potentials can be validated with AFM measurements. The accurate tuning of interparticle potentials makes this model system ideally suited for quantitative comparisons between experiments and simulations across relevant length scales. Rheology ; Thixotropy ; Colloid ; van der Waals force ; Particle (ecology) ; Superposition principle ; Grafting ; Modular design ; Complex fluid Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Phase Equilibria and Thermodynamics
Authors: X. L. Zhong | Kunneng Liang | Zhen‐Long Dou | Qu‐Quan Wang | Li Zhou
Source: AIP Advances (article, 2025-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Induction and amplification of circular dichroism by coupling chiral molecules to achiral plasmonic nanostructured gold films We present a study on the chiroptical activity modulation of plasmon–molecule hybrids composed of natural chiral molecules and nanostructured gold films. The deposition of chiral riboflavin (vitamin B2) molecules onto nanostructured gold films with varied sputtering time leads to a significant enhancement of extinction and a band shift in the localized surface plasmon resonances, along with fine tuning of the percolating threshold. More interestingly, the circular dichroism (CD) signals of riboflavin are remarkably amplified via plasmonic coupling. Furthermore, this interaction induces a new CD signal emerging around the extinction valley of the gold films in the hybridized system, which is caused by a long-range electromagnetic coupling both with localized surface plasmons and propagating surface plasmon polaritons. The chiral modulation of plasmonic coupling with natural chiral molecules underscores its promising application in the fields of chiral sensing and surface-enhanced spectroscopy. Circular dichroism ; Plasmon ; Molecule ; Materials science ; Coupling (piping) ; Chirality (physics) ; Nanotechnology ; Optoelectronics ; Chemistry ; Crystallography ; Physics ; Organic chemistry ; Chiral symmetry ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research
Authors: Yoga Indra Eniya Raveendran | V. KRISHNAN | Martin Britto Dhas Sathiyadhas Amalapushpam | V. Balasubramanian
Source: Zeitschrift für Physikalische Chemie (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

Investigation of hawleyite-type cadmium sulfide under the influence of acoustic shockwaves Abstract Cadmium sulfide (CdS) is an excellent semiconducting material which holds applications for optoelectronics and energy storage technologies. Though the response of the hawleyite type-CdS to the extreme environmental conditions, such as acoustic shockwaves, remains unrevealed. In this work, cadmium sulfide (CdS) QDs were synthesized by the chemical precipitation method, and the acoustic shockwave irradiated experimental findings on hawleyite-type cubic CdS QDs with structural, optical, and luminescent properties. The present work deals with the impact of 200 and 400 acoustic shock pulses with a Mach number of 1.5 on the CdS QDs. The analytical techniques, such as powder X-ray diffraction (PXRD), High-resolution transmission electron microscopy (HRTEM), and Selected area electron diffraction (SAED), Ultraviolet -visible diffuse reflectance spectroscopy (UV-Vis-DRS), and photoluminescence spectroscopy (PL), were employed for analysis. The obtained results from the PXRD and HRTEM study demonstrate the degree of crystallinity and structural properties were strongly affected under the shock-treated conditions. Interestingly, from the SAED pattern, it could be seen that the cubic phase of CdS was retained even up to 400 doses of shock pulses, with each pulse having a transient pressure and temperature of 0.59 MPa and 520 K, respectively. The optical absorption spectrum suggests the fine-tuning of the bandgap from 2.52 eV to 2.44 eV under the exposure of shock pulses on CdS QDs. The high intensity of the photoluminescence spectrum at 400 shock-treated conditions ensures the reduction in strain rates, which in turn promotes good thermal stability for the usage of CdS QDs in efficient solar cell applications. As a result, the improvement of the material’s property without altering the crystallographic structure under the exposure of acoustic shock pulses establishes an innovative pathway that offers new directions for materials processing in optoelectronics and next-generation functional technologies. Cadmium sulfide ; Photoluminescence ; High-resolution transmission electron microscopy ; Crystallinity ; Selected area diffraction ; Luminescence ; Band gap ; Analytical Chemistry (journal) ; Spectroscopy Quantum Dots Synthesis And Properties ; Crystal Structures and Properties ; Mineralogy and Gemology Studies