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The spontaneous exchange bias effect (SEB) has wide application prospects in information storage technologies. In this study, nanoscale raw materials were used to fabricate antiferromagnetic Fe3BO6 polycrystals. The obtained Fe3BO6 exhibited a large SEB effect, where the value of the spontaneous exchange bias field at room temperature was as large as ∼4234 Oe. The room-temperature training effect, temperature-dependence, and maximum field-dependence of the HSEB were investigated. We propose that this giant SEB originates from the exchange-coupling interactions between the weak ferromagnetic surface state and the bulk antiferromagnetic state. The theoretical analysis results were further verified by comparing the magnetic properties of the Fe3BO6 with relatively low crystallinity. The results of this investigation will help find promising candidate materials for devices based on the SEB effect. [ABSTRACT FROM AUTHOR]

Three-dimensional topological semimetals are a class of electronic materials in which their bulk and surface states contain linear band touching nodes near the Fermi level. Like semiconductors, their properties will be affected by point and extended defects in their crystal structures, although the extent to which defects and disorders influence topological semimetals may differ in key ways due to their unique electronic structures. In this Tutorial, we provide an overview of the defects in topological semimetals, covering both computational and experimental methods for exploring defect-property relationships. We also include a discussion on open questions that still need to be explored further. [ABSTRACT FROM AUTHOR]

In this study, a fluorocarbon chain was grafted on the surface of the alumina insulator through the molecule self-assembly of perfluorododecyl trichlorosilane to enhance the vacuum surface flashover voltage. A hydrocarbon chain with the same molecular structure, devoid of fluorine element, was also grafted through the self-assembly of dodecyl trichlorosilane to enable comparison. The surface state examination of the self-assembled alumina insulators shows that both the molecules are attached to the alumina surface. The arrangement of the molecules on the surface is regular. Surface property tests reveal that the fluorocarbon chain endows the surface of alumina with a lower secondary electron emission yield and a lower gas adsorption volume than the hydrocarbon chain. Correspondingly, the surface flashover voltage of the fluorocarbon chain grafted insulator is higher than that of the hydrocarbon chain. This implies that the surface flashover voltage can be improved through surface fluorination, which converts hydrocarbon bonds to fluorocarbon bonds. The study demonstrates this possibility at the molecule level. [ABSTRACT FROM AUTHOR]

For the computation of vibrationally resolved electronic spectra, various approaches can be employed. Adiabatic approaches simulate vibronic transitions using harmonic potentials of the initial and final states, while vertical approaches extrapolate the final state potential from the gradients and Hessian at the Franck–Condon point, avoiding a full exploration of the potential energy surface of the final state. Our implementation of the vertical Hessian (VH) method has been validated with a benchmark set of four small molecules, each presenting unique challenges, such as complex topologies, problematic low-frequency vibrations, or significant geometrical changes upon electronic excitation. We assess the quality of both adiabatic and vertical approaches for simulating vibronic transitions. For two types of donor–acceptor compounds with promising thermally activated delayed fluorescence properties, our computations confirm that the vertical approaches outperform the adiabatic ones. The VH method significantly reduces computational costs and yields meaningful emission spectra, where adiabatic models fail. More importantly, we pioneer the use of the VH method for the computation of rate constants for non-radiative processes, such as intersystem crossing and reverse intersystem crossing along a relaxed interpolated pathway of a donor–acceptor compound. This study highlights the potential of the VH method to advance computational vibronic spectroscopy by providing meaningful simulations of intricate decay pathway mechanisms in complex molecular systems. [ABSTRACT FROM AUTHOR]

We simulate the photodynamics of gas-phase cyclobutanone excited to the S2 state using fewest switches surface hopping (FSSH) dynamics powered by time-dependent density functional theory (TDDFT). We predict a total photoproduct yield of 8%, with a C3:C2 product ratio of 0 trajectories to 8 trajectories. One primary S2 → S1 conical intersection is identified involving the compression of an α-carbon–carbon–hydrogen bond angle. Excited state lifetimes computed with respect to electronic state populations were found to be 3.96 ps (S2 → S1) and 498 fs (S1 → S0). We also generate time-resolved difference pair distribution functions (ΔPDFs) from our TDDFT-FSSH dynamics results in order to generate direct comparisons with ultrafast electron diffraction experiment observables. Global and target analysis of time-resolved ΔPDFs produced a distinct set of lifetimes: (i) a 0.548 ps decay and (ii) a 1.69 ps decay, both resembling the S2 minimum, as well as (iii) a long decay that resembles the S1 minimum geometry and the fully separated C2 products. Finally, we contextualize our results by considering the impact of the most likely sources of significant errors. [ABSTRACT FROM AUTHOR]

Vibrational coherences in ultrafast pump–probe (PP) and 2D electronic spectroscopy (2DES) provide insights into the excited state dynamics of molecules. Femtosecond coherence spectra and 2D beat maps yield information about displacements of excited state surfaces for key vibrational modes. Half-broadband 2DES uses a PP configuration with a white light continuum probe to extend the detection range and resolve vibrational coherences in the excited state absorption (ESA). However, the interpretation of these spectra is difficult as they are strongly dependent on the spectrum of the pump laser and the relative displacement of the excited states along the vibrational coordinates. We demonstrate the impact of these convoluting factors for a model based upon cresyl violet. A careful consideration of the position of the pump spectrum can be a powerful tool in resolving the ESA coherences to gain insights into excited state displacements. This paper also highlights the need for caution in considering the spectral window of the pulse when interpreting these spectra. [ABSTRACT FROM AUTHOR]

MoS2 has generated significant attention due to its unique electronic properties and versatile applications. Being a van der Waals material, MoS2 is expected to exhibit an inert surface due to lack of dangling bond. However, our photoemission study finds MoS2 to be highly sensitive toward residual gases. The position of the valence band maximum (VBM) shifts even in a vacuum of 10−10 Torr. We find this to be due to CO adsorption causing unintentional electron doping. The time evolution of the position of VBM is exponential, and it reaches two different saturation points, depending on whether the sample is exposed to ultraviolet (UV) radiation or not. Our XPS (x-ray photoemission spectroscopy) study shows no time-dependent escape of sulfur, which was in a previous study attributed to a VBM shift. The VBM shift can be reversed by annealing, sputtering, and UV light, which desorb CO gases. The study shows that the MoS2 surface is easily doped, which offers the possibility of using it as a sensor but in many other applications could diminish device performance and needs to be considered. [ABSTRACT FROM AUTHOR]

MoS2 has generated significant attention due to its unique electronic properties and versatile applications. Being a van der Waals material, MoS2 is expected to exhibit an inert surface due to lack of dangling bond. However, our photoemission study finds MoS2 to be highly sensitive toward residual gases. The position of the valence band maximum (VBM) shifts even in a vacuum of 10−10 Torr. We find this to be due to CO adsorption causing unintentional electron doping. The time evolution of the position of VBM is exponential, and it reaches two different saturation points, depending on whether the sample is exposed to ultraviolet (UV) radiation or not. Our XPS (x-ray photoemission spectroscopy) study shows no time-dependent escape of sulfur, which was in a previous study attributed to a VBM shift. The VBM shift can be reversed by annealing, sputtering, and UV light, which desorb CO gases. The study shows that the MoS2 surface is easily doped, which offers the possibility of using it as a sensor but in many other applications could diminish device performance and needs to be considered. [ABSTRACT FROM AUTHOR]

Dynamic responses of copper titanates to alternating electric fields with different strengths are characterized in terms of dielectric spectrums. This work extends the introduction of quasipolaron surface polarization (QSP). A collective of quasipolarons pinned at grain surfaces is involved in the electric polarization, which is confirmed by the quadratic polarization–permittivity relation. Because electric polarization is a macroscopic quantum effect, the QSP is described in terms of the density of states (DOS). As a sign of reverse ferroelectricity, dielectric hysteresis loops of reverse-S shape reveal that the characteristic remnant polarization is proportional to the DOS ratio of quasipolaron surface excited to ground states. Although the DOS of the surface ground state is dependent on the mole ratio of quasipolaron quantity, both the DOS and the energy levels of surface excited states show the intrinsic angular-frequency dependence in a power function manner. [ABSTRACT FROM AUTHOR]

The small-signal equivalent circuit of GaN-based self-switching diodes has been obtained, which apart from the intrinsic R ‖ C branch, generally used to describe the diode performance, needs new elements to describe the low-frequency dispersion of the impedance originated by the presence of surface and bulk traps. The proposed model allows us to reproduce not only the high-frequency results (extracted from S-parameter measurements in the 40 MHz–43.5 GHz range) at room temperature, but also the low-frequency impedance measurements (75 kHz–30 MHz) at cryogenic temperatures down to 70 K. These new elements are a self-inductance associated to the effect of surface states (typical of a device with a high surface-to-volume ratio) and an extra series R – C branch modeling the influence of the bulk traps. [ABSTRACT FROM AUTHOR]

In quantum chemical calculations of heterogeneous structures in solids, e.g., when an impurity is located on the surface, the conventional cluster model is insufficient to describe the electronic structure of substrates due to its finite size. The open-boundary cluster model (OCM) overcomes this problem by performing cluster calculations under the outgoing-wave boundary condition. In this method, a complex absorbing potential (CAP) is used to impose the boundary condition, but the CAP used in the previous studies required parameter optimization based on the complex variational principle. This study proposes and applies a parameter-free CAP to OCM calculations. This approach makes it possible to uniquely determine the band-specific CAP based on the surface Green's function theory. Using this CAP, we conducted OCM calculations of the tight-binding model of a one-dimensional semi-infinite chain, and we found that the calculated density of states agreed with the exact one. Surface states of the Newns–Anderson–Grimley model were also computed using the CAP, and the projected density of states on the adsorbed atom was successfully reproduced. [ABSTRACT FROM AUTHOR]

Fabrication of modern solid-state devices demands precise control of shape and dimensions, which requires an accurate knowledge of the role that surfaces play in such devices. To contribute to the understanding of surface effects on silicon nanowires, we present an atomistic study of the electronic properties of silicon nanostructures exhibiting surface facets over the (100) , (110) , (111) , and (112) crystallographic planes. We calculate the electronic structure of slabs in such a way that the effect of individual facets may be observed. Subsequently, we determine the electronic structure of nanowires grown along the [ 100 ] , [ 110 ] , [ 111 ] , and [ 112 ] directions, with surfaces defined by a combination of the mentioned facets. Our nanowires comprise diameters ranging from 1 to 6.7 nm and structures with more than 1000 atoms. We discuss the band structure, the relation between direct and indirect bandgaps, and the density of states. We base our calculations on semiempirical pseudopotentials where we implement complex potentials to describe passivants. We find that there is a transition from direct to indirect gap for the [ 111 ] direction at approximately 2 nm and that the difference between the direct and indirect gap may reach more than 300 meV depending on the diameter. We show that the occurrence of a direct bandgap is favored by the presence of the (100) facet and that it is related to a higher surface density of states. Conversely, we find that the (111) facet is the most inert surface type with a lower surface density of states. [ABSTRACT FROM AUTHOR]

Photocatalytic water splitting for green hydrogen production is hindered by the sluggish kinetics of oxygen evolution reaction (OER). Loading a co-catalyst is essential for accelerating the kinetics, but the detailed reaction mechanism and role of the co-catalyst are still obscure. Here, we focus on cobalt oxide (CoOx) loaded on bismuth vanadate (BiVO4) to investigate the impact of CoOx on the OER mechanism. We employ photoelectrochemical impedance spectroscopy and simultaneous measurements of photoinduced absorption and photocurrent. The reduction of V5+ in BiVO4 promotes the formation of a surface state on CoOx that plays a crucial role in the OER. The third-order reaction rate with respect to photohole charge density indicates that reaction intermediate species accumulate in the surface state through a three-electron oxidation process prior to the rate-determining step. Increasing the excitation light intensity onto the CoOx-loaded anode improves the photoconversion efficiency significantly, suggesting that the OER reaction at dual sites in an amorphous CoOx(OH)y layer dominates over single sites. Therefore, CoOx is directly involved in the OER by providing effective reaction sites, stabilizing reaction intermediates, and improving the charge transfer rate. These insights help advance our understanding of co-catalyst-assisted OER to achieve efficient water splitting. [ABSTRACT FROM AUTHOR]

[Display omitted] Surface states have been a longstanding and sometimes underestimated problem in gallium nitride (GaN) based devices. The instability caused by surface-charge-trapping in GaN-based transistors is practically the same problem faced by the inventors of the silicon (Si) field effect transistors more than half a century ago. Although in Si this problem was eventually solved by oxygen and hydrogen-based passivation, in GaN, such breakthrough has yet to be made. Apparently, some of this surface charge originates in molecules adsorbed on its surface. Here, it is shown that the charge density associated with the GaN yellow band desorbs upon mild heat treatment in vacuum and re-adsorbs on exposure to the air. Selective exposure of GaN to nitrogen dioxide (NO 2) reproduces this surface charge to its original distribution, as does exposure to air. Residual gas analysis of the gases desorbed during heat treatment shows a large concentration of nitric oxide (NO). These observations suggest that selective adsorption of NO 2 is responsible for the surface charge that deleteriously affects the electrical properties of GaN. The physics and chemistry of this NO 2 adsorption, reported here, may open a new path in the search for passivation to improve GaN device reliability. [ABSTRACT FROM AUTHOR]

The electrochemical reduction of CO2 (CO2RR) to value-added products has garnered significant interest as a sustainable solution to mitigate CO2 emissions and harness renewable energy sources. Among CO2RR products, formic acid/formate (HCOOH/HCOO−) is particularly attractive due to its industrial relevance, high energy density, and potential candidate as a liquid hydrogen carrier. This study investigates the influence of the initial oxidation state of tin on CO2RR performance using nanostructured SnOx catalysts. A simple, quick, scalable, and cost-effective synthesis strategy was employed to fabricate SnOx catalysts with controlled oxidation states while maintaining consistent morphology and particle size. The catalysts were characterized using SEM, TEM, XRD, Raman, and XPS to correlate structure and surface properties with catalytic performance. Electrochemical measurements revealed that SnOx catalysts annealed in air at 525 °C exhibited the highest formate selectivity and current density, attributed to the optimized oxidation state and the presence of oxygen vacancies. Flow cell tests further demonstrated enhanced performance under practical conditions, achieving stable formate production with high faradaic efficiency over prolonged operation. These findings highlight the critical role of tin oxidation states and surface defects in tuning CO2RR performance, offering valuable insights for the design of efficient catalysts for CO2 electroreduction to formate. [ABSTRACT FROM AUTHOR]

Fluorescent carbon dots, especially red/near-infrared-emitting CDs, are becoming increasingly important in the field of biomedicine. This article reviews the synthesis, fluorescence mechanisms, and biological applications of R/NIR-CDs, emphasizing the importance of carbon source and solvent selection in controlling their optical properties. The formation process of CDs is classified, and the fluorescence mechanisms of CDs are summarized, involving carbon core states, surface states, molecular states, and cross-linking enhanced emission effects. This article also highlights the applications of R/NIR-CDs in bioimaging, biosensing, phototherapy, and drug delivery. The final section discusses challenges and prospects. [ABSTRACT FROM AUTHOR]

Cu–Zn bimetallic catalysts were synthesized on 3-D gas diffusion electrodes using atomic layer deposition (ALD) techniques. Electrochemical CO2 reduction was evaluated, and a significant variation in the product selectivity was observed compared to unmodified Cu catalysts. As low as a single ALD cycle of ZnO resulted in a reduction of C2H4 production and shift towards CO selectivity, which is attributed to changes in the chemical state of the surface. Our findings demonstrate the impact of atomically-precise surface modifications on electrocatalyst selectivity. [ABSTRACT FROM AUTHOR]

[Display omitted] • Describing the properties of heterogeneous surfaces via a surface energy function. • The evolution of surface nanobubbles follows the proposed theoretical model. • The contact line slips on the homogeneous regions of the substrate, while pinning always occurs at the boundary sites. • The phase diagram shows the critical nucleation, evolution trends and stable states of the surface nanobubbles. • The nanoscale motion of the contact line can be explained in terms of the forces applied. Surface nanobubbles have revealed a new mechanism of gas–liquid–solid interaction at the nanoscale; however, the nanobubble evolution on real substrates is still veiled, because the experimental observation of contact line motions at the nanoscale is too difficult. This study proposes a theoretical model to describe the dynamics and stability of nanobubbles on heterogeneous substrates. It simultaneously considers the diffusive equilibrium of the liquid–gas interface and the mechanical equilibrium at the contact line, and introduces a surface energy function to express the substrate's heterogeneity. The present model unifies the nanoscale stability and the microscale instability of surface bubbles. The theoretical predictions are highly consistent to the nanobubble morphology on heterogeneous surfaces observed in experiments. As the nanobubbles grow, a lower Laplace pressure leads to weaker gas adsorption, and the mechanical equilibrium can eventually revert to the classical Young-Laplace equation above microscale. The analysis results indicate that both the decrease in substrate surface energy and the increase in gas oversaturation are more conducive to the nucleation and growth of surface nanobubbles, leading to larger stable sizes. The larger surface energy barriers result in the stronger pinning, which is beneficial for achieving stability of the pinned bubbles. The present model is able to reproduce the continual behaviors of the three-phase contact line during the nanobubble evolution, e.g., "pinning, depinning, slipping and jumping" induced by the nanoscale defects. [ABSTRACT FROM AUTHOR]

[Display omitted] Carbon dots have shown a broad application prospect in the fields of sensing and detection, biological imaging, and optoelectronic devices. However, it is still challenging to adopt a simple and green synthesis route and to develop new precursor systems to prepare full-color luminescent carbon dots. This study proposes a mechanism for fine regulation of carbon dot fluorescence spectra based on surface states of C N, C O C, and O H, among which C N play a major role in long wavelength emission while C O C and O H are responsible for the blue shift of emission wavelength. Using 4,4-bipyridine and p-phenylenediamine as precursors in safe and environmentally friendly glycol and water as solvents for the first time, the fine spectral carbon dots with full spectrum luminescence from purple (441 nm) to red (627 nm) were successfully synthesized by simply changing the composition of the reaction solvent and using a short reaction time. Compared with other reports on regulating polychromatic carbon dots, our method is more refined and has a wider distribution of luminescent colors. In addition, the obtained carbon dots based on such surface state luminescence mechanism have shown good application prospects in specific detection of Fe3+and cell labeling. [ABSTRACT FROM AUTHOR]

The relativistic Hartree–Bogoliubov formalism was employed to explore the role of the nucleon single-particle state in defining the potential energy surface of the 72Kr isotope utilizing density-dependent zero and finite range NN interactions. It is discovered that a significant influence on identifying the ground state minima is the density of states near to the Fermi level. [ABSTRACT FROM AUTHOR]

The oxidative-reduction electrochemiluminescence (ECL) potential of a luminophore is one of the most significant parameters during light generation processes when considering the growing demand for anti-interference analysis techniques, electrode compatibility and the reduction of damage to biological molecules due to excessive excitation potential. Nanoparticle luminophores, including quantum dots (QDs) and metal nanoclusters (NCs), possess tremendous potential for forming various ECL sensors due to their adjustable surface states. However, few reviews focused on nanoparticle luminophore-based ECL systems for low-triggering-potential (LTP) oxidative-reduction ECL to avoid the possible interference and oxidative damage of biological molecules. This review summarizes the recent advances in the LTP oxidative-reduction ECL potential strategy with nanoparticle luminophores as ECL emitters, including matching efficient coreactants and nanoparticle luminophores, doping nanoparticle luminophores, constructing donor–acceptor systems, choosing suitable working electrodes, combining multiplex nanoparticle luminophores, and employing surface-engineering strategies. In the context of the different LTP ECL systems, potential-lowering strategies and bio-related applications are discussed in detail. Additionally, the future trends and challenges of low ECL-triggering-potential strategies are discussed. [ABSTRACT FROM AUTHOR]

[Display omitted] There is a relationship between the static contact angle of droplets and soap bubbles on flat homogeneous surfaces, therefore, it should be possible to derive a relationship between the static contact angle of a soap bubble on a periodic topographic surface and a droplet on a flat homogeneous surface. A free energy model of the static contact angle of soap bubbles on a topographic surface in the Cassie-Baxter state was derived. Polydimethylsiloxane surfaces of varying area fraction (0.125, 0.250, 0.500, 0.750, and 1.00) and periodic topographies (lined and pillared) were fabricated using 3D printed moulds for pattern transfer. A bubble goniometer was developed to accommodate bubbles of 40,000 ± 5,000 mm3 and 50,000 ± 5,000 mm3 volumes. Then, the static contact angle of bubbles of both volumes were measured on the varying topographic surfaces. The derived predictions imply that the relationship between the static contact angle for bubbles on a flat homogeneous surface and on a composite surface, has the same form as the Cassie-Baxter equation for a droplet. The experimental results for the measured static contact angle for both bubble volumes on the varying surfaces had good agreement with the predicted trends. [ABSTRACT FROM AUTHOR]

We study the evolution of band topology under external pressure in rare-earth gadolinium mono-antimonide (GdSb) using first-principles calculations. This material crystallizes in a rocksalt-type structure and shows a structural phase transition (SPT) to a CsCl-type structure at 26.1 GPa. The phonon dispersions are analyzed to ascertain the dynamical stability of this material. We use hybrid density functional theory with the inclusion of spin–orbit coupling to investigate the structural, electronic, and topological phase transitions (TPTs). At ambient pressure, GdSb shows a topologically trivial state which is in agreement with existing experimental reports. The first TPT is observed at 6 GPa of hydrostatic pressure (at the high symmetry X -point) which is verified with the help of single-band inversion and surface state analysis along the (001) plane. The non-zero value of the first Z2 topological invariant and the presence of the Dirac cone also confirm the topological phase of this material. A further increase in pressure to 12 GPa results in two band inversions at Γ - as well as X - points, which corresponds to the trivial nature of GdSb. The same is also verified with (0; 000) values of Z2 topological invariants and a pair of Dirac cones in surface states. It is noted that the crystal symmetries are preserved throughout the study and the TPT values are much lower than the SPT pressure, i.e. 26.1 GPa. [ABSTRACT FROM AUTHOR]

The manipulation of droplets and wetting properties is crucial in many applications that involve surface‐liquid interactions, especially on artificial superhydrophobic substrates. This study presents an active optoelectronic method to achieve transport and transition between two wetting states on patterned surfaces, namely Cassie–Baxter (CB) and Wenzel (W). The approach employs a photovoltaic iron‐doped lithium niobate crystal placed on the bottom of a micropatterned substrate without any adhesive or sticky bonding. Taking advantage of the bulk photovoltaic effect, charge separation can be induced by light inside the crystal, thus leading to virtual electrodes. The long‐range interaction between these virtual electrodes and the droplets on the top of the substrate allows for transitions between wetting states and droplet transport. Superhydrophobic wetting transitions between Cassie–Baxter and Wenzel are observed on different substrates using this technique. The forces acting on the droplet that cause the transition are determined numerically. The evolution of droplet deformation and contact angle during the generation of the virtual electrode depends on the shape and intensity of the light beam used for photoinduction, as well as on the compositional properties of the crystal. [ABSTRACT FROM AUTHOR]

The first‐order reliability method (FORM) is mostly employed in the existing geotechnical reliability‐based design (RBD) methods due to its computational simplicity and efficiency. However, the first‐order Taylor approximation of the limit state surface (LSS) may result in significant errors, especially in cases of highly nonlinear LSS characterized by substantial curvatures. Therefore, FORM‐based RBD methods require a modification of the curvatures to enhance the accuracy of the probabilistic constraints, specifically by converting the target reliability index into a more precise target failure probability. Correspondingly, reliability index‐based design is converted into failure probability‐based design. In this study, the parabolic second‐order reliability method (SORM), which avoids the Hessian calculations, is adopted to improve the accuracy of probabilistic constraints beyond what is achievable with FORM. The proposed SORM‐enhanced RBD method accounts for the curvature information of the nonlinear LSS, modifying the target reliability index to align with the exact target failure probability through the application of SORM. Moreover, by incorporating an implicit coupling function, multiobjective RBD can be effectively implemented without any additional surrogate model. Furthermore, the proposed RBD method is readily extended to reliability‐based design optimization (RBDO) through integration with an optimization strategy. The proposed RBDO method demonstrates a more precise convergence of the probabilistic constraints, surpassing the accuracy of FORM‐based RBDO methods. Notably, the proposed SORM‐enhanced RBDO method not only significantly improves accuracy but also bypasses the necessity for Hessian computation, which remains both the second‐order accuracy and first‐order efficiency. The feasibility of the proposed method is demonstrated through a mathematical example and three practical geotechnical design examples. [ABSTRACT FROM AUTHOR]

Nodal loop semimetals are topological materials with drumhead surface states characterized by reduced kinetic energy. If the Fermi energy of such a system is near these nondispersive states interaction among charge carriers substantially impacts their electronic structure. The emergence of magnetism in these surface states is one of the possible consequences. Ca P an already synthesized material possesses a remarkably large nodal loop which is situated exactly at the Fermi level of the bulk system. In the present work, we investigate how surface magnetism is impacted by surface reconstruction and lattice termination in finite slabs in this material. We show that a slight deviation from the stoichiometric occupation of Ca sites results in the stabilization of magnetic patterns. [ABSTRACT FROM AUTHOR]

Electrocatalysis is key to realizing a sustainable future for our society. However, the complex interface between electrocatalysts and electrolytes presents an ongoing challenge in electrocatalysis, hindering the accurate identification of effective/authentic structure–activity relationships and determination of favourable reaction mechanisms. Surface coverage and reconstruction analyses of electrocatalysts are important to address each conjecture and/or conflicting viewpoint on surface-active phases and their corresponding electrocatalytic origin, i.e., so-called structure–activity relationships. In this review, we emphasize the importance of surface states in electrocatalysis experimentally and theoretically, providing guidelines for research practices in discovering promising electrocatalysts. Then, we summarize some recent progress of how surface states determine the adsorption strengths and reaction mechanisms of occurring electrocatalytic reactions, exemplified in the electrochemical oxygen evolution reaction, oxygen reduction reaction, nitrogen reduction reaction, CO2 reduction reaction, CO2 and N2 co-reductions, and hydrogen evolution reaction. Finally, the review proposes deep insights into the in situ study of surface states, their efficient building and the application of surface Pourbaix diagrams. This review will accelerate the development of electrocatalysts and electrocatalysis theory by arousing broad consensus on the significance of surface states. [ABSTRACT FROM AUTHOR]

The resonance spectrum of the surface resistance derivative in organic conductors has been calculated numerically for the out-of-plane and in-plane magnetic field orientation. Not all but some of the resonances in a given series of transitions are present in the spectra. They are observed as maxima in the surface resistance derivative curve. For tilted magnetic fields, apart from the resonances for transitions between the adjacent surface states, there also appear resonances corresponding to the transitions between more distant surface states. The calculations allow for the obtain of additional information on the surface properties for fabrication of devices based on organic molecular conductors. [ABSTRACT FROM AUTHOR]

Biological barriers prevent nanotherapeutics successful accumulation at target cells, limiting diagnosis and treatment responses. Magnetic nanodiscs with a spin‐vortex ground state have shown great promise for magnetomechanical cancer cells annihilation and for neuronal stimulation, requiring very low concentrations for an effective result. However, the biological barriers that these particles encounter upon intravenous administration remain a challenge. Herein, the synthesis of biocompatible multilayered Au/Fe/Au nanodiscs with a spin‐vortex ground state and their inert surface modification is reported. Two different surface modifications with two distinct polyethylene glycol (PEG) molecules are performed, which successfully reduce macrophage uptake, while maintaining the nanodiscs' biocompatibility. By effectively preventing nanodisc uptake, innovative design features can be rationally incorporated to create a new generation of specific nanotherapeutics by modifying the PEG surface with specific targeting molecules. [ABSTRACT FROM AUTHOR]

Converting CO2 to methanol is crucial for addressing fuel scarcity and mitigating the greenhouse effect. Cu-based catalysts, with their diverse surface states, offer the potential to control reaction pathways and generate reactive H* species. However, a major challenge lies in oxidizing active Cu0 species by water generated during the catalytic process. While nonreducible metal oxides are beneficial in stabilizing metallic states, their limited capability to generate surface oxygen vacancies (OV) hinders CO2 activation. Herein, we present a strategy by doping Nd into a La2O2CO3 (LOC) support, enhancing OV formation by disrupting its lattice dyadicity. This leads to higher Cu0 concentration and imprOVed CO2 activation. The resulting Cu/LOC:Nd catalyst notably outperforms Cu/LOC and CuZnAl catalysts, achieving a methanol yield of 9.9 moles of methanol per hour per mole of Cu. Our approach opens up possibilities for enhancing Cu-based catalysts in CO2 conversion. [ABSTRACT FROM AUTHOR]

A topological insulator is a quantum material which possesses conducting surfaces and an insulating bulk. Despite extensive researches on the properties of Dirac surface states, the characteristics of bulk states have remained largely unexplored. Here we report the observation of spinor-dominated magnetoresistance anomalies in β-Ag2Se, induced by a magnetic-field-driven band topological phase transition. These anomalies are caused by intrinsic orthogonality in the wave-function spinors of the last Landau bands of the bulk states, in which backscattering is strictly forbidden during a band topological phase transition. This new type of longitudinal magnetoresistance, purely controlled by the wave-function spinors of the last Landau bands, highlights a unique signature of electrical transport around the band topological phase transition. With further reducing the quantum limit and gap size in β-Ag2Se, our results may also suggest possible device applications based on this spinor-dominated mechanism and signify a rare case where topology enters the realm of magnetoresistance control. A defining characteristic of non-trivial topological materials is the bulk-boundary correspondence, and the majority of research activities has tended to centre around the surface states. Here, the authors conduct electrical transport measurements on β-Ag2Se observing anomalies in the magnetoresistance measurements, which they contend has a direct connection to the non-trivial topological nature of β-Ag2Se. [ABSTRACT FROM AUTHOR]

To achieve ultra‐high gain deep‐ultraviolet (DUV) detectors based on ultra‐wide bandgap semiconductors comparable with those of bulky photomultiplier tubes (PMTs), avalanche photodiodes have usually been adopted. However, the high‐operation voltage (∼100 V) is not compatible with monolithic integration. Herein, it is demonstrated that the ultra‐high gain DUV photodetectors (PDs) with low operation voltages (<5 V) can be achieved by using the synergistic effect of surface states and deep defects in a type‐Ib single‐crystal diamond (SCD) substrate. The overall photoresponse, such as the sensitivity, dark current, spectral selectivity, and response speed, of the diamond DUV‐PDs can be simply tailored by the surface hydrogen or oxygen termination of the SCD substrate. The DUV responsivity and external quantum efficiency are more than 2.5 × 104A/W and 1.4 × 107%, respectively, at 220 nm‐wavelength light, comparable with those of PMTs. The DUV/visible light rejection ratio (R220 nm/R400 nm) is as high as 6.7 × 105. The depletion of the 2D hole gas by deep nitrogen defect provides a low dark current and the filling of the ionized nitrogen upon DUV illumination induces a huge photocurrent. The synergistic effect of the surface states and the bulk deep defects opens the avenue for the development of DUV detectors compatible with integrated circuits. [ABSTRACT FROM AUTHOR]

High‐efficiency quantum dot sensitized solar cells (QDSSCs) can be received by increasing quantum dot (QD) loading and mitigating QD surface trap states. Herein, the surface state of CuInS2 QDs is optimized through an I−/MPA dual‐ligands passivation strategy. The steric hindrance and electrostatic repulsion between QDs can be effectively reduced, thereby enabling an increased QD loading capacity. Meanwhile, the I−/MPA dual‐ligands passivation strategy can further lower the surface trap density, leading to substantially enhanced charge transfer efficiency of the solar cells. Interestingly, various iodized salts, including TBAI, MAI, and KI, are proved to possess comparable property, underscoring the versatility and broad applicability of this I−/MPA dual‐ligands passivation strategy. Eventually, CuInS2 QDSSCs based on the NH4I/MPA dual‐ligands exhibit a noteworthy enhancement in photovoltaic conversion efficiency, surpassing the benchmark of 5.71 % to reach 7.03 %. [ABSTRACT FROM AUTHOR]

Topological surface states, protected by the global symmetry of the materials, are the keys to understanding various novel electrical, magnetic, and optical properties. TaSb2 is a newly discovered topological material with unique transport phenomena, including negative magnetoresistance and resistivity plateau, whose microscopic understanding is yet to be reached. In this study, we investigate the electronic band structure of TaSb2 using angle-resolved photoemission spectroscopy and density functional theory. Our analyses reveal distinct bulk and surface states in TaSb2, providing direct evidence of its topological nature. Notably, surface states predominate the electronic contribution near the Fermi level, while bulk bands are mostly located at higher binding energies. Our study underlines the importance of systematic investigations into the electronic structures of topological materials, offering insights into their fundamental properties and potential applications in future technologies. [ABSTRACT FROM AUTHOR]

In this work, we theoretically investigate the propagation and localization of electromagnetic waves in both infinite and semi-infinite superlattice (SL) composed of graphene/dielectric bilayers. Our aim is to demonstrate the existence of band gaps in an infinite SL despite the thinness of the graphene layer. Additionally, we explore the existence of surface modes in a semi-infinite SL terminated by a thin cap layer, which can be either dielectric or graphene in analogy with surface modes observed in one-dimensional superconducting photonic crystals. These surface modes fall below the light line of vacuum and within the SL band gaps. By analyzing the electric and magnetic fields of these modes, we study their spatial localization within the system. [ABSTRACT FROM AUTHOR]

Electronic perturbation of the surfaces of Cu catalysts is crucial for optimizing electrochemical CO2 reduction activity, yet still poses great challenges. Herein, nanostructured Cu nanowires (NW) with fine-tuned surface electronic structure are achieved via surface encapsulation with electron-withdrawing (–F) and -donating (–Me) group-functionalized graphdiynes (R-GDY, R = –F and –Me) and the resulting catalysts, denoted as R-GDY/Cu NW, display distinct CO2 reduction performances. In situ electrochemical spectroscopy revealed that the *CO (a key intermediate of the CO2 reduction reaction) binding affinity and consequent *CO coverage positively correlate with the Cu surface oxidation state, leading to favorable C–C coupling on F-GDY/Cu NW over Me-GDY/Cu NW. Electrochemical measurements corroborate the favorable C2H4 production with an optimum C2+ selectivity of 73.15% ± 2.5% observed for F-GDY/Cu NW, while the predominant CH4 production is favored by Me-GDY/Cu NW. Furthermore, by leveraging the *Cu–hydroxyl (OH)/*CO ratio as a descriptor, mechanistic investigation reveals that the protonation of distinct adsorbed *CO facilitated by *Cu–OH is crucial for the selective generation of C2H4 and CH4 on F-GDY/Cu NW and Me-GDY/Cu NW, respectively. [ABSTRACT FROM AUTHOR]

Li2S–P2S5–LiI-type solid electrolytes, such as Li4PS4I, Li7P2S8I, and Li10P3S12I, are promising candidates for anode layers in all-solid-state batteries because of their high ionic conductivity and stability toward Li anodes. However, few studies have been conducted on their detailed local structure and particle surface state. In this study, Li7P2S8I (Li2S: P2S5:LiI = 3:1:1) solid electrolytes as the chemical composition were synthesized by mechanical milling and liquid-phase shaking, and their local structures were analyzed by transmission electron microscopy. The particle surface states were analyzed by X-ray photoelectron spectroscopy, high-energy X-ray scattering measurements, and neutron total scattering experiments. The results showed that Li7P2S8I solid electrolytes are composed of nanocrystals, such as Li4PS4I, LiI, Li10P3S12I and an amorphous area as the main region, indicating that the crystalline components alone do not form ionic conductive pathways, with both the amorphous and crystalline regions contributing to the high ionic conductivity. Moreover, the ionic conductivity of the crystalline/amorphous interface of the glass-ceramic was higher than that of the Li2S–P2S5–LiI glass. Finally, an organic-solvent-derived stable surface layer, which was detected in the liquid-phase shaking sample, served as one of the factors that contributed to its high stability (which surpassed that of the mechanically milled sample) toward lithium anodes. We expect these findings to enable the effective harnessing of particle surface states to develop enhanced sulfide solid electrolytes. [ABSTRACT FROM AUTHOR]

Bi2Se3 has a unique surface state and excellent electron transport performance, but because of its narrow band gap, Bi2Se3‐based photodetectors are difficult to achieve high response to ultraviolet (UV) light. In this paper, the TiO2/Bi2Se3 heterostructure was constructed by spin‐coating TiO2 on Bi2Se3 film, and TiO2/Bi2Se3 heterostructure‐based photoelectrochemical (PEC) photodetector was constructed, and a series of measurements were carried out. The measure results showed that the photoresponse performance of TiO2/Bi2Se3 heterostructure‐based photodetector was improved in the visible region, and the performance in the UV was further improved. This is because the type ii band alignment between TiO2 and Bi2Se3 is beneficial for the effective separation and transfer of photogenerated electron‐hole pairs, reducing recombination losses and enhancing the overall photoresponse. In addition, under the action of the built‐in electric field formed by the heterostructure, the photogenerated electrons and holes are easier to separate, which reduces the recombination probability of the photogenerated electron‐hole pair and improves the photoelectric conversion efficiency. In the UV, TiO2/Bi2Se3 heterostructure can make more efficient use of the light absorption characteristics of TiO2 and absorb more photons, resulting in a larger photocurrent. These results indicate that TiO2/Bi2Se3 heterostructure‐based photodetector has great application potential in the UV. [ABSTRACT FROM AUTHOR]

This paper presents a new model for particle-scale simulations of clay. Using the discrete-element method, featuring realistically shaped platelets with separate interactions between the various platelet surfaces, simulations of isotropic normal compression and triaxial shearing are performed. A normal compression line is established, and for the first time so is a critical state line, which is parallel to the normal compression line in e–log p space. The critical state line is obtained from conventional, constant mean stress and constant volume tests on normally consolidated and overconsolidated samples. The critical state line appears linear in q–p space and the first insights into a state boundary surface for the clay are established. This new model appears capable of capturing the key features of macroscopic clay behaviour. [ABSTRACT FROM AUTHOR]

This study focuses on the evolution of the fatigue strength of Laser Powder Bed Fusion (L‐PBF) produced Ti‐6Al‐4V as a function of the chemical etching finishing process. The aim is to identify the critical fatigue crack initiation mechanisms and the transitions between them in terms of the evolution of the surface micro‐geometry. This is done using three different geometries and six different surface states. The evolution of the crack initiation mechanisms is then used to explain the evolutions of the fatigue strength and the fatigue scatter. Chemical etching affects the fatigue life via a polishing effect, which directly influences both the finite and the high cycle fatigue domains. It is shown that chemical etching makes it possible to obtain fatigue strengths that are almost similar to those of the machined surface. However, it is also observed that etching cannot fully counteract the effects of large surface cavities caused by surface connected porosities. Highlights: Fatigue results are presented for Ti‐6Al‐4V L‐PBF with and without chemical etching.The fatigue strength sensitivity to defect size is clearly characterized.The different fatigue crack initiation mechanisms are identified.The initiation mechanisms evolution as a function of the finishing process is studied. [ABSTRACT FROM AUTHOR]

In this paper, we present a novel network‐based approach for reconstructing signed distance functions from fluid particles. The method uses a weighting kernel to transfer particles to a regular grid, which forms the input to a convolutional neural network. We propose a regression‐based regularization to reduce surface noise without penalizing high‐curvature features. The reconstruction exhibits improved spatial surface smoothness and temporal coherence compared with existing state of the art surface reconstruction methods. The method is insensitive to particle sampling density and robustly handles thin features, isolated particles, and sharp edges. [ABSTRACT FROM AUTHOR]

The optical properties of Carbon dot (CD) solution significantly change on dilution. Herein, the effect of dilution on the optical properties of folic acid-derived CD was meticulously analyzed using absorption and photoluminescence (PL) spectroscopy. Absorption spectra of as-prepared CD solution consist of four overlapping yet discernable absorption bands centered at ~ 249, 302, 348, and 330 nm, respectively, attributed to originate from the π-π* transition and n-π* transitions and/or surface states. As the CD solution is diluted from 100 to 5%, these four absorption bands become more resolved. Moreover, we observed a blueshift of ~ 30 nm for the transitions at ~ 302 nm due to surface state with dilution up to 20% CD concentration. This is attributed to the decrease in the interaction between surface states due to the increase in the interparticle distance with dilution. PL emission from the as-prepared CD solution is centered at 463 nm and is asymmetric. This can be resolved into three components centered at 446 nm (intense), 474 nm (intense) and 508 nm (weak) respectively. With dilution, the PL intensity corresponding to the 463 nm emission seems to increase up to an optimum concentration of 15% CD and then decreases. The high concentration effectively quenches the luminescence through inner filter effect which is evident from the overlapping of absorption peak with the peak in the excitation spectrum together with no notable change in the average decay time. The decrease in the percentage of overlapping area of the absorption and excitation spectra with dilution causes the reduction of inner filter effect and enhances the luminescence for diluted solutions. Furthermore, we found that the surface states become more dominant in the contribution of luminescence of CD, whose influence diminishes in extremely diluted solutions, thereby the intensity decrease below 15% dilution. [ABSTRACT FROM AUTHOR]

Nitrogen-doping carbon dots have attracted broad interest in recent years due to their excellent spectral properties and promising applications. However, the luminescence mechanism of these carbon dots still lacks support from time-resolved spectroscopy. In this work, carbon dots were synthesized using p-phenylenediamine as a precursor (p-CDs), and their excited state dynamics were studied using transient absorption and time-resolved fluorescence spectroscopy. Experimental results reveal the origins of dual fluorescence and the synergistic effect mechanism involving the core state, the surface state, and solvent relaxation. Fluorescence lifetime imaging of p-CDs was performed in cells, highlighting their great potential for applications in biological fields. [ABSTRACT FROM AUTHOR]

We report on the surface properties of aluminum-gallium-oxide [(AlxGa1−x)2O3] thin films grown on c-plane sapphire substrates, which form the building block of heterojunction semiconductor devices, by metal–organic chemical vapor deposition (MOCVD). The (AlxGa1−x)2O3 films with aluminum mole fraction (composition) ranging from x = 0 to x = 0.36 were analyzed using x-ray diffraction (XRD) and atomic force microscopy (AFM). The increase in the aluminum composition resulted in the shift in XRD peaks to larger 2θ angles due to the decrease in the lattice constants and broadening due to the degradation in crystallinity. By utilizing the AFM in scanning Kelvin probe microscopy (SKPM) configuration, we report the surface work function of (AlxGa1−x)2O3 decreased from 6.13 to 5.62 eV as aluminum composition increased from 0% to 36%. Direct measurements of epitaxial surface potential in (AlxGa1−x)2O3 thin films show downward band bending ranging from 1.19 to 0.65 eV. The SKPM measurements with trap filling under UV illumination suggest the presence of a relatively high density of donor surface states in (AlxGa1−x)2O3 samples. By modeling the surface states as a spatially localized and energetically discrete level in the bandgap, the density of surface states is found to be ∼2 × 1012 to ∼4 × 1013 cm−2. [ABSTRACT FROM AUTHOR]

3-Furfural(C5H4O2) is a furan(C4H4O) derivative compound formed by replacing the hydrogen (H) atom at the ring 3-position with the aldehyde (CHO) group substituent. In this work, we intend to investigate the ultrafast decay dynamics of electronically excited 3-furfural using the femtosecond time-resolved photoelectron imaging technique. At pump wavelengths of 259.5, 238.6 and 218.3 11m, two alternative decay mechanisms for the S2(1ππ*) state are tentatively proposed and discussed. Specifically, we prefer to suggest that a fraction of the initially prepared wavepacket in the S2(1ππ*) state is likely to undergo the subpicosecond relaxation via the S1(1nπ*) state. Presumably the lower lying T2(3ππ*) state is subsequently populated on a ∼4 ps timescale via intersystem crossing from the minimum of the S1(1nπ*) state surface. The relaxation of the T2(3ππ*) state is sensitive to its vibrational excess energy and the value of its lifetime is 1.6±0.2 ns, 280±30 ps and 50±10 ps for pump wavelengths of 259.5, 238.6 and 218.3 m, respectively. [ABSTRACT FROM AUTHOR]

The resistivity scaling of copper (Cu) interconnects with decreasing dimensions remains a major challenge in the downscaling of integrated circuits. Molybdenum phosphide (MoP) is a triple-point topological semimetal (TSM) with low resistivity and high carrier density. With the presence of topologically protected surface states that should be defect-tolerant and electron backscatter forbidden, MoP nanowires have shown promising resistivity values compared to Cu interconnects at the nanometer scale. In this work, using template-assisted chemical vapor conversion and standard fabrication techniques that are industry-adoptable, we report the fabrication of porous but highly crystalline MoP narrow lines with controlled sizes and dimensions. We examine the influence of porosity, thickness, and cross-section area on the resistivity values of the fabricated MoP lines to further test the feasibility of MoP for interconnect applications. Our work presents a facile approach to synthesizing TSM nanowires with different dimensions and cross sections, enabling experimental investigations of their predicted unconventional resistivity scaling behavior. Finally, our results provide insight into the effects of porosity on the resistivity of these materials on the nanometer scale. [ABSTRACT FROM AUTHOR]