Search Results (280)

Perovskite quantum dots (PQDs) face significant performance limitations due to surface defects, which are not sufficiently addressed by conventional single-passivation methods. We introduce a dual-passivation strategy that synergistically combines bifunctional ligand 3-(N,N-dimethyloctadecylammonium)-propanesulfonate (SB3-18) treatment with silica coating to simultaneously passivate undercoordinated Pb²⁺ ions and bromine vacancies in red-emitting CsPb(Br/I)₃ PQDs. This approach nearly triples the photoluminescence quantum yield (PLQY, from 23% to 58%). Systematic structural, morphlogical, binding energy, Fermi level and optical analyses confirm effective defect suppression and enhanced exciton luminescence. The dual-passivated sample QDs:SB3-18@SiO₂ also exhibit excellent environmental stability, retaining 85% of their initial emission after 30 min in air and exhibiting improved UV resistance. By combining the PQDs with a CGSO:Tb³⁺ mechanoluminescent phosphor, a composite film is fabricated with bimodal optical response—color-selective photoluminescence under UV excitation and stress-activated green emission upon scratching. This work presents a robust route to high-performance PQDs and demonstrates their potential for advanced anticounterfeiting and smart optical applications. Full article

High-entropy alloys (HEAs) provide a broad compositional space for tuning phase stability and surface durability. CoCrFeNiMn_x (x = 0.5, 1.0, 1.5, and 2.0) alloys were fabricated by vacuum arc melting and characterized by X-ray diffraction (XRD), optical microscopy (OM), scanning electron microscopy with energy-dispersive spectroscopy (SEM/EDS), microhardness testing, electrochemical testing in 3.5 wt.% NaCl, and X-ray photoelectron spectroscopy (XPS). Density functional theory (DFT) calculations and first-principles molecular dynamics were further employed to analyze the Mn-dependent electronic structure and oxygen–metal bonding. The XRD results indicate a transition from a single FCC solid solution at x ≤ 1.0 to an FCC + BCC constitution at x ≥ 1.5. With increasing Mn, microstructures evolve from coarse dendrites toward higher fractions of equiaxed grains. Hardness decreases from 163.6 HV (x = 0.5) to 125.1 HV (x = 1.0) and then increases to 162.6 HV (x = 2.0), indicating competing solid-solution and phase/segregation effects. Electrochemical measurements show enhanced corrosion resistance with Mn addition; the x = 2.0 alloy exhibits the lowest fitted corrosion current density (icorr = 0.3482 × 10⁻⁶ μA·cm⁻²) and the most stable passivation response. XPS reveals passive films dominated by Fe₂O₃ together with Mn³⁺ oxides, whose synergistic formation promotes a denser barrier layer. DFT predicts a monotonic decrease in Fermi level and a narrowed conduction band range as Mn increases, consistent with reduced electron transfer activity during anodic dissolution. Interfacial simulations show that O preferentially bonds with Cr and Mn, while Ni–O bonds have the lowest estimated rupture barrier, rationalizing a tendency toward localized corrosion at Ni-associated sites. Full article

A polarization-insensitive compact optical modulator based on a graphene-hybrid surface plasmon polariton waveguide is proposed. The inverted U-shaped structure enables the synchronous control of TE/TM modes via Fermi level tuning, achieving a maximum attenuation of 0.247 dB/μm (E_f = 0.3 eV) and a minimum attenuation of 0.026–0.028 dB/μm (E_f = 1.0 eV) at 3 THz, with a polarization-dependent modulation error of only 0.002 dB/μm. The 100 μm × 30 μm device operates effectively at 2.5 THz (120 μm), demonstrating its potential for integrated photonic circuits. Additionally, the proposed modulator is compatible with Complementary Metal-Oxide-Semiconductor (CMOS) technology. The excellent ultra-broadband modulation performance of the graphene-hybrid plasmonic waveguide (GHPW) thereby paves the way for high-speed communication, non-destructive testing, biomedical sensing and optical computing. Full article

A terahertz (THz) metamaterial broadband perfect absorber featuring a simple sandwich structure with a top layer composed of a triangular-patterned graphene film is presented. The graphene pattern is designed to exhibit a pronounced surface plasmon resonance (SPR) effect, which locally enhances the internal electric field’s intensity, leading to broadband absorption of 2.8 THz above 90% and a peak absorption rate of 99.99% at 6.05 THz. The broadband tunability of the absorber was further investigated by modulating the Fermi level of the graphene, demonstrating an adjustment in the absorption rate from 6.18% to 99.99% via an external voltage. This study shows that the absorber demonstrates excellent angular tolerance by maintaining an absorption rate above 90% across incident angles ranging from 0° to 50°. The absorber’s broadband perfect absorption properties were examined using relative impedance theory. Additionally, to reveal the fundamental physics behind this absorption, detailed analyses of the electric field distributions were carried out. Consequently, the origin of the absorption peaks is elucidated. This absorber enables noise suppression for optoelectronic integration and THz communications. Full article

Topological semimetals with nontrivial band structures host a variety of unconventional transport phenomena and have attracted significant attention in condensed matter physics. SnTaS₂, a recently proposed topological nodal-line superconductor with a centrosymmetric layered structure, provides an ideal platform to explore the interplay between topology and electronic transport. Here, we report a comprehensive study of the normal-state magnetotransport and magneto-thermoelectric properties of SnTaS₂ single crystals. We observed large magnetoresistance and nonlinear Hall resistivity at low temperatures, which can be well described by a two-band model, indicating the coexistence of electron and hole carriers. The Seebeck and Nernst coefficients were found to exhibit pronounced and nonmonotonic magnetic field dependences at low temperatures, consistent with multiband transport behavior. Moreover, clear quantum oscillations with a single frequency are detected in both electrical and thermoelectric measurements. Analysis of the oscillations reveals a small effective mass and a nontrivial Berry phase, suggesting that the corresponding Fermi surface arises from a topologically nontrivial band. These findings shed light on the normal-state electronic structure of SnTaS₂ and highlight the important role of topological bands in shaping its transport properties. Full article

We present a unified description of dense matter and neutron star structure based on simple but physically motivated models. Starting from the thermodynamics of degenerate Fermi gases, we construct an equation of state for cold, catalyzed matter by combining relativistic fermion statistics with the liquid drop model of nuclear binding. The internal stratification of matter in the outer crust is described by the $\beta$-equilibrium, neutron drip and a gradual transition to supranuclear matter. Short-range repulsive interactions inspired by Quantum Hadrodynamics are incorporated at high densities in order to ensure stability and causality. The resulting equation of state is used as input in the Tolman–Oppenheimer–Volkoff equations, yielding self-consistent neutron star models. We compute macroscopic stellar properties including the mass–radius relation, compactness and surface redshift that can be compared with recent observational data. Despite the simplicity of the underlying microphysics, the model produces neutron star masses and radii compatible with current observational constraints from X-ray timing and gravitational-wave measurements. This work demonstrates that physically transparent models can capture the essential features of neutron star structure and provide valuable insight into the connection between dense-matter physics and astrophysical observables; they can also be used as easy-to-handle models to test the impact of more complicated phenomena and variations in neutron stars. Full article

It has been demonstrated that a monomolecular surface film with semiconducting characteristics forms on an austenitic, corrosion- and heat-resistant chromium–nickel steel with 0.10 wt.% C, 20 wt.% Cr, 9 wt.% Ni, and 6 wt.% Mn (10Kh20N9G6), microalloyed with yttrium, in aqueous 1 M H₂SO₄. This passive layer exhibits semiconducting behavior, as confirmed by electrochemical impedance and capacitance measurements. For the first time, key electronic parameters, including the flat-band potential, the thickness of the semiconductor layer, and the Fermi energy, have been determined from experimental Mott–Schottky plots obtained for the interphase boundary between the yttrium-microalloyed austenitic Cr–Ni steel (10Kh20N9G6) and aqueous 1 M H₂SO₄. The results reveal a systematic shift in the flat-band potential toward more negative values with increasing yttrium content in the alloy, indicating a modification of the electronic structure of the passive film. Simultaneously, a decrease in the Fermi energy is observed, suggesting an increase in the work function of the metal surface due to the presence of yttrium. These findings contribute to a deeper understanding of passivation mechanisms in yttrium-containing stainless steels. The formation of a semiconducting passive film is essential for enhancing the electrochemical stability of stainless steels, and the role of rare-earth microalloying elements, such as yttrium, in this process is of both fundamental and practical interest. Full article

Wide-bandgap diamond photodetectors face a fundamental trade-off between dark current suppression and photocurrent collection due to high Schottky barriers. Here, a photo-modulation strategy is demonstrated by integrating monolayer graphene as transparent electrodes on oxygen-terminated single-crystal diamond. The atomically thin graphene (87.3% UV transmittance at 220 nm) allows photons to penetrate and dynamically reduce Schottky barriers through photoinduced electric fields, while maintaining high barriers (~2.3 eV) under dark conditions for ultralow leakage current. Compared with conventional 100 nm Au electrodes, graphene-based devices exhibit a 4.9-fold responsivity improvement (0.158 A/W at 220 nm) and a 5.2-fold detectivity increase (8.35 × 10¹³ cm·Hz^1/2/W), while preserving ultralow dark current (~10⁻¹² A at ±100 V). XPS measurements confirm a minimal Fermi level shift (0.06 eV) upon graphene integration, demonstrating robust surface state pinning by oxygen termination. Transient photoresponse reveals a 27% faster rise time (30 ns vs. 41 ns) with bi-exponential decay governed by band-to-band recombination (τ1 ≈ 75 ns) and trap-assisted recombination (τ2 ≈ 411 ns). The devices maintain stable performance after one month of ambient exposure and successfully demonstrate UV optical communication capability. This transparent electrode approach offers a versatile strategy for enhancing wide-bandgap semiconductor photodetectors for secure communications, environmental monitoring, and industrial sensing applications. Full article

In order to characterize topological insulators it is customary to use representations of the electronic structure, such as the band structure, where the energy of electrons is represented as a function of their momenta. Topological insulators are then represented as those systems whose surface states have an odd number of crossings at the Fermi level, or, equivalently, as those systems where the spin and momentum is locked at the surface. The density of states, however, cannot in principle be used to distinguish if a material is a topological insulator because it integrates the momentum information for a given energy. In this article, we show that, despite that fact, the density of states of topological insulators show some distinctive characteristics that may even be used to predict if a certain material is of that type or not by using such quantity. We use a series of machine learning algorithms to classify first the density of states and predict then systems with similar densities of states that can lead to new topological materials. We find that, contrary to what would be expected, the densities of states of topological insulators have distinct features that allow to classify and identify these materials according to them. In particular, the DOS of topological insulators tends to exhibit sharper and more concentrated spectral features near the band edges, indicating a narrower distribution of bulk electronic states (spectral localization) rather than spatial localization of surface modes. Full article

Mid-infrared molecular sensing faces challenges in simultaneously achieving high-resolution qualitative identification and quantitative analysis of multiple biomolecules. To address this, we present a tunable mid-infrared sensing platform, integrating the simulation of a single-layer graphene square-aperture array sensor with a machine learning algorithm called principal component analysis for advanced spectral processing. The graphene square-aperture structure excites dynamically tunable localized surface plasmon resonances by modulating the graphene’s Fermi level, enabling precise alignment with the vibrational fingerprints of target molecules. This plasmon–molecule coupling amplifies absorption signals and serves as discernible “molecular barcodes” for precise identification without change in the structural parameters. We demonstrate the platform’s capability to detect and differentiate carbazole-based biphenyl molecules and protein molecules, even in complex mixtures, by systematically tuning the Fermi level to match their unique vibrational bands. More importantly, for mixtures with unknown total amounts and different concentration ratios, the principal component analysis algorithm effectively processes complex transmission spectra and presents the relevant information in a simpler form. This integration of tunable graphene plasmons with machine learning algorithms establishes a label-free, multiplexed mid-infrared sensing strategy with broad applicability in biomedical diagnostics, environmental monitoring, and chemical analysis. Full article

Mechanical activation significantly enhances the leaching of chalcopyrite, a process that is fundamentally electrochemical in nature. Thus, a comprehensive understanding of its impact on the electrochemical behavior of chalcopyrite in leaching systems is crucial. This study examines the effect of mechanical activation on the electrochemical and semiconductor properties of chalcopyrite in H₂SO₄ solutions containing Fe²⁺ or/and Fe³⁺ at pH = 1.5. Mechanical activation was carried out using a planetary ball mill at 700 rpm for durations ranging from 0 to 2.5 h to reduce particle size and induce lattice distortion, thereby increasing its electrochemical activity. In iron-containing electrolytes, mechanically activated chalcopyrite is more readily reduced, releasing Fe²⁺ and leading to a higher surface concentration of Fe²⁺, which consequently increases the diffusion coefficient at the solid–liquid interface. Mott–Schottky analysis revealed a decrease in flat band potentials (from 261.7 mV to 131.2 mV in 0.1 mol/L Fe³⁺ after 1.0 h of activation) and an elevation in Fermi levels. As a result, mechanical activation markedly accelerates the corrosion rate of chalcopyrite in ferric solutions—the corrosion current increased from 40.27 µA to 70.71 µA in 0.1 mol/L Fe³⁺ after 1.0 h of activation. These findings provide valuable insights for developing strategies to enhance mineral dissolution, and advance the hydrometallurgical processing of chalcopyrite. Full article

This study systematically compares the crystal properties of fluorite (CaF₂) and dolomite [CaMg(CO₃)₂] through first-principle calculations. Density functional theory (DFT) simulations revealed fundamental differences in structural and electronic characteristics: fluorite exhibits purely ionic Ca-F bonds (Mulliken population: 0.08) with a wide bandgap; whereas dolomite demonstrates a hybrid bonding nature featuring ionic Ca-O/Mg-O bonds (populations: 0.09/0.18) and covalent C-O bonds (0.86), which are accompanied by a narrower bandgap. The charge density and density of states (DOS) analyses demonstrated fluorine’s dominant electronic reactivity in fluorite (F 2p states near Fermi level) versus the oxygen/calcium activity in dolomite. Cleavage studies identify preferential fracture planes, with fluorite’s {111} plane exhibiting higher unsaturated bond density (14.76 nm⁻¹) than dolomite’s {104} plane (10.55 nm⁻¹), which correlates with their distinct mechanical processing behaviors. This work establishes a theoretical foundation for developing selective separation strategies by exploiting crystal-specific surface properties. Full article

Co-electrolysis of CO₂ and H₂O offers a promising route for efficient and controllable syngas production from greenhouse gases and water. However, the atomic-scale reaction mechanism remains elusive, especially on complex oxide surfaces. In this study, we employ density functional theory (DFT) to investigate the adsorption and activation of CO₂ and H₂O on the FeMoO-terminated (001) surface of Sr₂Fe_1.5Mo_0.5O₆ (SFM), a double perovskite of growing interest for solid oxide electrolysis. Our results show that CO₂ strongly interacts with surface lattice oxygen, adopting a bent configuration with substantial charge transfer. In contrast, H₂O binds more weakly at Mo sites through predominantly electrostatic interactions. Co-adsorption analyses reveal a bidirectional interplay: pre-adsorbed H₂O enhances CO₂ binding by altering its adsorption geometry, whereas pre-adsorbed CO₂ weakens H₂O adsorption due to competitive site occupation. This balance suggests that moderate co-adsorption may facilitate proton–electron coupling, while excessive coverage of either species suppresses activation of the other. Bader charge analysis, charge density differences, and projected density of states highlight the key role of Fe/Mo–O hybridized states near the Fermi level in mediating surface reactivity. These results, obtained for a perfect defect-free surface, provide a theoretical benchmark for disentangling intrinsic molecule–surface and molecule–molecule interactions, and offer guidance for designing high-performance perovskite electrocatalysts for CO₂ + H₂O co-electrolysis. Full article

Ru₃Sn₇ crystallizes in the cubic Ir₃Ge₇-type structure (space group Im3m), a class of intermetallic compounds. Previous studies focused primarily on its crystal structure, band calculations, and basic transport properties. Here, we report a systematic investigation of high-quality single crystals via electrical resistivity, Hall effect, specific heat, and thermal transport measurements. The T₃X₇ intermetallic family—with its diverse electronic ground states—provides an ideal platform for exploring such topology–property relationships. Ru₃Sn₇ exhibits metallic behavior, with consistent Hall effect and Seebeck coefficient data indicating a compensated electron-hole two-band system. Temperature-dependent modulation of electronic states near the Fermi surface alters charge carrier transport, which may imply the presence of a Lifshitz transition in Ru₃Sn₇. More importantly, magnetic quantum oscillations are observed for the first time, confirming the presence of two Dirac points in its band structure. Full article

Developing photocatalysts with both high efficiency and reaction pathway selectivity is essential for achieving efficient and sustainable CO₂ conversion. By incorporating sulphur vacancies into MoS₂, an S-scheme heterojunction photocatalyst (MoS₂-SVs/g-C₃N₄) was developed, achieving efficient and selective CO₂ photoreduction to CH₃OH. The structural and photoelectronic characterisation of the system shows that the heterogeneous interface between MoS₂ and g-C₃N₄ is in close contact. The introduction of SVs effectively modulates the electronic structure and surface activity of MoS₂, which in turn enhances the CO₂ reduction performance. Optical and electronic structure analyses reveal that the heterojunction promotes favourable band alignment and interfacial electric potential gradients, which together suppress charge recombination and enhance directional carrier separation. Under irradiation, the MoS₂-SVs/g-C₃N₄ photocatalyst exhibited outstanding photocatalytic CH₃OH production with a yield of 10.06 μmol·h⁻¹·g⁻¹, significantly surpassing the performance of control samples while demonstrating excellent product selectivity and remarkable stability. Mechanistic studies further verify that vacancy-induced energy band modulation with Fermi energy level enhancement significantly reduces the multi-electron transfer barrier, thus preferentially driving the CH₃OH generation pathway. This work proposes a universal structural design strategy that synergistically coordinates vacancy engineering with band structure modulation, establishing both theoretical principles and practical methodologies for developing selective multi-electron CO₂ reduction systems. Full article