Electrostatic Gating of Spin Dynamics of a Quasi-2D Kagome Magnet.

Electrostatic gating has emerged as a powerful technique for tailoring the magnetic properties of two-dimensional (2D) magnets, offering exciting prospects including enhancement of magnetic anisotropy, boosting Curie temperature, and strengthening exchange coupling effects. Here, we focus on electrical control of the ferromagnetic resonance of the quasi-2D Kagome magnet Cu(1,3-bdc). By harnessing an electrostatic field through ionic liquid gating, significant shifts are observed in the ferromagnetic resonance field in both out-of-plane and in-plane measurements. Moreover, the effective magnetization and gyromagnetic ratios display voltage-dependent variations. A closer examination reveals that the voltage-induced changes can modulate magnetocrystalline anisotropy by several hundred gauss, while the impact on orbital magnetization remains relatively subtle. Density functional theory (DFT) calculations reveal varying d-orbital hybridizations at different voltages. This research unveils intricate physics within the Kagome lattice magnet and further underscores the potential of electrostatic manipulation in steering magnetism with promising implications for the development of spintronic devices.

Carbon Doping Regulates Charge Transfer Paths via a Type-II to S-Scheme Transformation to Improve Photocatalytic Performance.

Designing S-scheme heterojunctions with enhanced interfacial interaction is an effective strategy for promoting the separation of photocarriers while maintaining strong photoredox capabilities. However, precisely tailoring the interfacial charge transport pathways between two contacted semiconductors remains a significant challenge due to the similar band alignment in type-II and S-scheme heterostructures. Herein, we report a facile and low-cost carbon doping strategy to smartly tune the charge transfer pathway via a type-II to S-scheme transformation for efficient photocatalytic H2 evolution and H2O2 synthesis. Density functional theory calculations combined with in situ XPS studies demonstrate that the Fermi level of MoO2 shifts from being higher than that of C3N4 to being lower after carbon doping, which drives the inversion of the internal electric field (IEF) direction between MoO2 and C3N4, thus enabling a transition from type-II MoO2/C3N4 heterojunctions to S-scheme C-MoO2/C3N4 heterojunctions. As a result, the optimal S-scheme C-MoO2/C3N4 heterojunctions exhibit a high H2 evolution rate of 16.2 mmol g-1 h-1 and a H2O2 production rate of 877 µmol g-1 h-1, notably surpassing those of the original C3N4 and type-II MoO2/C3N4 heterojunctions. This work provides valuable insights into the fabrication of C3N4 heterostructures and the control of electron migration pathways, thereby creating new possibilities for photocatalysis and optoelectronics applications.

Optimizing Electronic Density at Active W Sites for Boosting Photocatalytic H2 Evolution.

It is highly desirable but challenging to optimize the electronic structure of an active site to realize moderate active site-Hads bond energies for boosting photocatalytic H2 evolution. Herein, an interfacial engineering strategy is developed to simultaneously concentrate hydrogen species and accelerate the combination of an Hads intermediate to generate free H2 by constructing W-WC-W2C (WCC) cocatalysts. Systematic investigations reveal that hybridizing with W2C creates electron-rich W active sites and effectively induces the downshift of the d-band center of W in WC. Consequently, the strong W-Hads bonds on the surface of WC are weakened, thus promoting the desorption of Hads to rapidly produce free H2. The optimized 40-WCC/CdS photocatalyst exhibits a high hydrogen evolution rate of 63.6 mmol g-1 h-1 under visible light (≥420 nm) with an apparent quantum efficiency of 39.5% at 425 nm monochromatic light, which is about 40-fold of the pristine CdS. This work offers insights into the design of cocatalyst for high-efficiency photocatalytic H2 production.

Spin Hall effect modulated by an electric field in asymmetric two-dimensional MoSiAs2Se.

Spin current generation from charge current in nonmagnetic materials promises an energy-efficient scheme for manipulating magnetization in spintronic devices. In some asymmetric two-dimensional (2D) materials, the Rashba and valley effects coexist owing to strong spin-orbit coupling (SOC), which induces the spin Hall effect due to spin-momentum locking of both effects. Herein, we propose a new Janus structure MoSiAs2Se with both valley physics and the Rashba effect and reveal an effective way to modulate the properties of this structure. The results demonstrated that applying an external electric field is an effective means to modulating the electronic properties of MoSiAs2Se, leading to both type I-II phase transitions and semiconductor-metal phase transitions. Furthermore, the coexistence of the Rashba and valley effects in monolayer MoSiAs2Se contributes to the spin Hall effect (SHE). The magnitude and direction of spin Hall conductivity can also be manipulated with an out-of-plane electric field. Our results enrich the physics and materials of the Rashba and valley systems, opening new opportunities for the applications of 2D Janus materials in spintronic devices.

Hyperbolic Polaritons in Topological Nodal Ring Semimetals.

In mirror-symmetric systems, there is a possibility of the realization of extended gapless electronic states characterized as nodal lines or rings. Strain induced modifications to these states lead to the emergence of different classes of nodal rings with qualitatively different physical properties. Here we study optical response and the electromagnetic wave propagation in type I nodal ring semimetals, in which the low-energy quasiparticle dispersion is parabolic in momentum k_{x} and k_{y} and is linear in k_{z}. This leads to a highly anisotropic dielectric permittivity tensor in which the optical response is plasmonic in one spatial direction and dielectric in the other two directions. The resulting normal modes (polaritons) in the bulk material become hyperbolic over a broad frequency range, which is furthermore tunable by the doping level. The propagation, reflection, and polarization properties of the hyperbolic polaritons not only provide valuable information about the electronic structure of these fascinating materials in the most interesting region near the nodal rings but also pave the way to tunable hyperbolic materials with applications ranging from anomalous refraction and waveguiding to perfect absorption in ultrathin subwavelength films.

LC567: a new 2D semimetallic carbon allotrope as a promising anode material for lithium-ion batteries.

A novel two-dimensional carbon allotrope has been proposed using density functional theory (DFT) calculations. The cell contains 24 carbon atoms and is composed of five-, six-, and seven-membered rings, named LC567. It is low in energy and has excellent dynamic, thermal, and mechanical stability. Our results demonstrate that the theoretical capacity of monolayer LC567 is up to 1117 mA h g-1, and the lithium diffusion barrier is also very low, around 0.18 eV, which is superior to graphene and most reported two-dimensional anode materials. In addition, LC567 exhibits quite low open circuit voltage during the process of Li ion insertion. For the bulk of LC567, it still exhibits high capacity and ideal open circuit voltage, revealing its potential application as an anode for lithium batteries. Meanwhile, we discuss the mechanism of the high capacity and low diffusion barrier of LC567 as an anode material for lithium batteries, and find that the high capacity and low diffusion barrier properties may be related to the pentagonal carbon rings (C5).

Squeezed metallic droplet with tunable Kubo gap and charge injection in transition metal dichalcogenides.

Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap δ. Renormalization of the electronic properties with a tunable and size-dependent δ renders fascinating photon emission and electron tunneling. In contrast with usual three-dimensional (3D) metal clusters, here we demonstrate that Kubo gap δ can be achieved with a two-dimensional (2D) metallic transition metal dichalcogenide (i.e., 1T'-phase MoTe2) nanocluster embedded in a semiconducting polymorph (i.e., 1H-phase MoTe2). Such a 1T'/1H MoTe2 nanodomain resembles a 3D metallic droplet squeezed in a 2D space which shows a strong polarization catastrophe while simultaneously maintaining its bond integrity, which is absent in traditional δ-gapped 3D clusters. The weak screening of the host 2D MoTe2 leads to photon emission of such pseudometallic systems and a ballistic injection of carriers in the 1T'/1H/1T' homojunctions which may find applications in sensors and 2D reconfigurable devices.

Environmental geochemical characteristics of rare-earth elements in surface waters in the Huainan coal mining area, Anhui Province, China.

This study investigated the environmental geochemical characteristics of rare-earth elements (REEs) in surface waters in the Huainan mining area, Anhui Province, China. The REEs concentrations were determined by ICP-MS, and the inorganic species of dissolved REEs in the river and coal mining subsidence area water samples were calculated by using the Visual MINTEQ (version 3.1) code. On this basis, the distribution and geochemical characteristics of REEs in the surface waters were systematically analyzed, and the main inorganic species of REEs were investigated. The results showed the following: (1) The REEs concentrations in the surface waters were relatively low, ranging from 0.1361 to 0.3536 µg/L, and the average ∑REEs concentration was 0.2062 µg/L. Compared with light rare-earth elements (LREEs), heavy rare-earth elements (HREEs) were significantly enriched, with an average enrichment factor of 1.4642. Due to the interaction of high pH values and high cation concentrations, the ∑REEs content in the subsidence area water was significantly lower than that in the river water. (2) The distribution pattern of REEs in the surface waters normalized against the North American Shale Composite (NASC) showed that the REEs in the study area had different degrees of cerium (Ce) and europium (Eu) anomalies. The negative Ce anomalies were probably closely related to the pH conditions, whereas the positive Eu anomalies were mainly attributed to preferential chemical weathering and the dissolution of feldspar minerals. (3) The simulation results obtained by using Visual MINTEQ code showed that the dominant and typically inorganic complex form of REEs in the surface waters was carbonate complexes, and this form was one of the reasons for the enrichment of HREEs in the surface water.

Tunable topologically nontrivial states in newly discovered graphyne allotropes: from Dirac nodal grid to Dirac nodal loop.

By means of quotient-graph associated crystal prediction method, a new graphyne allotrope with unique Dirac nodal grid state is reported in this work. It is named as 191-E24Y24-1 according to its hexagonal lattice (with P6/mmm symmetry, No. 191) containing 24 sp2-hybridized carbon atoms and 24 sp-hybridized ones. The first-principles results show that the total energy of 191-E24Y24-1 is more favorable than that of recent synthesizedß-graphdiyne and carbon ene-yne. It is also demonstrated to be dynamically, thermally, and mechanically stable. Interestingly, the 191-E24Y24-1 harbors intrinsic semimetal features showing intriguing hexagonal Dirac nodal grid state in the reciprocal space. Such unique electronic state is stable against small external tensile strains, and it is tunable under compression strains which will transform to new triangle Dirac nodal grid state. Moreover, a new metastable graphyne allotrope named 191-E12Y36-4 with Dirac nodal loop state is also observed in the process of stretching 191-E24Y24-1 with large tensile strains. The results presented in this work reveal two novel graphyne allotropes with exotic electronic properties. These discoveries are not only physical interesting, but also provide potential material candidates for carbon-based high performance electronic nanodevices.

HMGB1-activated fibroblasts promote breast cancer cells metastasis via RAGE/aerobic glycolysis.

Highly expressed high mobility group box-1 protein (HMGB1) promotes tumor metastasis. Whether HMGB1 participates in breast cancer cell activation of fibroblasts is unknown. The culture medium of 6 breast cancer cell lines with different migration potential, and with HMGB1 overexpression or knockdown was used to induce fibroblast activation, and collagen and α-SMA expression were measured. We evaluated the migration potential of MDA-MB-231 cells with fibroblasts treated with 3-PO (3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one) inhibitor, anti-HMGB1 treatment, or RAGE (receptor for advanced glycation end products) knockdown. A lung metastasis murine model was used to evaluate whether the RAGE-knockdown fibroblasts mitigates MDA-MB-231 metastasis. Breast cancer cells that are highly migratory and have a high invasive potential, had higher HMGB1 expression and induced greater fibroblast activation strongly than cells with poorer motility. hrHMGB1 and the supernatants of HMGB1-overexpressed MCF-7 cells promoted fibroblast activation, but loss-HMGB1 of MDA-MB-231 abolished potential. Moreover, a novel mechanism was identified by which HMGB1 facilitated fibroblast activation by RAGE/aerobic glycolysis. Consistently, fibroblasts enhanced MDA-MB-231 metastasis, but the enhancement was reversed by 3-PO inhibition, anti-HMGB1 treatment, or RAGE knockdown in vitro and in vivo. We identified that HMGB1 secreted by breast cancer cells promotes fibroblast activation via RAGE/aerobic glycolysis, and activated fibroblasts enhance breast cancer cell metastasis through increased lactate.

Nodal Flexible-surface Semimetals: Case of Carbon Nanotube Networks.

Nodal surface-based topological semimetals (TSMs) are drawing attention due to their unique excitation and plasmon behaviors. However, only nodal flat-surface and nodal sphere TSMs are theoretically proposed due to strict symmetry requirements. Here, we propose that a series of surface-based topological phases can be realized in a tight-binding (TB) model with sublattice symmetry. These topological phases, named as nodal flexible-surface semimetals, include not only nodal surface and nodal sphere TSMs but also novel phases, like nodal tube, nodal crossbar, and nodal hourglass-like surface TSMs. According to the TB model, a family of carbon nanotube networks are then identified as nodal flexible-surface TSMs by first-principles calculations, and the topological phase transitions between these TSMs can be induced by strains. Moreover, the nodal flexible-surface TSMs with intrinsic high density of states at the Fermi level and special drumhead surface states are promising for studying high-temperature superconductors and strong correlation effects.

Critical topological nodal points and nodal lines/rings in Kagome graphene.

Critical topological phases, possessing flat bands, provide a platform to study unique topological properties and transport phenomena under a many-body effect. Here, we propose that critical nodal points and nodal lines or rings can be found in Kagome lattices. After the C3 rotation symmetry of a single-layer Kagome lattice is eliminated, a quadratic nodal point splits into two critical nodal points. When the layered Kagome lattices are stacked into a three-dimensional (3D) structure, critical nodal lines or rings can be generated by tuning the interlayer coupling. Furthermore, we use Kagome graphene as an example to identify that these critical phases could be obtained in real materials. We also discuss flat-band-induced ferromagnetism. It is found that the flat band splits into two spin-polarized bands by hole-doping, and as a result the Dirac-type critical phases evolve into Weyl-type phases.

Thermal transports of one-dimensional ultrathin carbon structures.

Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have been rarely explored. Here, we systematically study their thermal conductance by combining the nonequilibrium Green's function and force field methods. The thermal conductance varies from 0.24 to 1.00 nW K-1 at 300 K, and phonon transport in the linear benzene polymers and carbon nanothreads is strongly dependent on the connectivity styles between the benzene rings. We propose a simple 1D model, namely force-constant model, that explains the complicated transport processes in these structures. Our study not only reveals intrinsic mechanisms of phonon transport in these carbon structures, but also provides an effective method to analyze thermal properties of other 1D ultrathin structures made of only several atomic chains.

Symmorphic Intersecting Nodal Rings in Semiconducting Layers.

The unique properties of topological semimetals have strongly driven efforts to seek for new topological phases and related materials. Here, we identify a critical condition for the existence of intersecting nodal rings (INRs) in symmorphic crystals, and further classify all possible kinds of INRs which can be obtained in the layered semiconductors with Amm2 and Cmmm space group symmetries. Several honeycomb structures are suggested to be topological INR semimetals, including layered and "hidden" layered structures. Transitions between the three types of INRs, named as α, ß, and γ type, can be driven by external strains in these structures. The resulting surface states and Landau-level structures, more complicated than those resulting from a simple nodal loop, are also discussed.

Spindle nodal chain in three-dimensional α' boron.

Topological metals/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures have not been found. Herein, by means of systematic first principles computations, we discovered that a rather stable 3D boron allotrope, namely 3D-α' boron, is a nodal-chain semimetal. In momentum space, six nodal lines and rings contact each other and form a novel spindle nodal chain. This 3D-α' boron can be formed by stacking 2D wiggle α' boron sheets, which are also nodal-ring semimetals. In addition, our chemical bond analysis revealed that the topological properties of the 3D and 2D boron structures are related to the π bonds between boron atoms, however, the bonding characteristics are different from those in the 2D and 3D carbon structures.

Nodal-chain network, intersecting nodal rings and triple points coexisting in nonsymmorphic Ba3Si4.

Coexistence of topological elements in topological metals/semimetals (TMs) has gradually attracted attention. However, non-topological factors always interfere with the Fermi surface and cover interesting topological properties. Here, we find that Ba3Si4 is a "clean" TM which contains coexisting nodal-chain networks, intersecting nodal rings (INRs) and triple points, in the absence of spin-orbit coupling (SOC). Moreover, the nodal rings in the topological phase exhibit diverse types: from type-I and type-II to type-III rings according to band dispersions. All of the topological elements are generated by crossings of three energy bands, and thus they are correlated rather than mutually independent. When some structural symmetries are eliminated by an external strain, the topological phase evolves into another phase including a Hopf link, a one-dimensional nodal chain and new INRs.

Semi-Dirac semimetal in silicene oxide.

A semi-Dirac semimetal is a material that exhibits linear band dispersion in one direction and quadratic band dispersion in the orthogonal direction and, therefore, hosts massless and massive fermions at the same point in the momentum space. While a number of interesting physical properties have been predicted in semi-Dirac semimetals, it has been rare to realize such materials in condensed matter. Based on the fact that some honeycomb materials are easily oxidized or chemically absorb other atoms, here, we theoretically propose an approach of modifying their band structures by covalent addition of group-VI elements and strain engineering. We predict a silicene oxide with the chemical formula of Si2O to be a candidate semi-Dirac semimetal. Our approach is backed by the analysis and understanding of the effect of p-orbital frustration on the band structure of graphene-like materials.

Phonon transport in single-layer boron nanoribbons.

Inspired by the successful synthesis of three two-dimensional (2D) allotropes, the boron sheet has recently been one of the hottest 2D materials around. However, to date, phonon transport properties of these new materials are still unknown. By using the non-equilibrium Green's function (NEGF) combined with the first principles method, we study ballistic phonon transport in three types of boron sheets; two of them correspond to the structures reported in the experiments, while the third one is a stable structure that has not been synthesized yet. At room temperature, the highest thermal conductance of the boron nanoribbons is comparable with that of graphene, while the lowest thermal conductance is less than half of graphene's. Compared with graphene, the three boron sheets exhibit diverse anisotropic transport characteristics. With an analysis of phonon dispersion, bonding charge density, and simplified models of atomic chains, the mechanisms of the diverse phonon properties are discussed. Moreover, we find that many hybrid patterns based on the boron allotropes can be constructed naturally without doping, adsorption, and defects. This provides abundant nanostructures for thermal management and thermoelectric applications.

Nanostructured Carbon Allotropes with Weyl-like Loops and Points.

Carbon allotropes are subject of intense investigations for their superb structural, electronic, and chemical properties, but not for topological band properties because of the lack of strong spin-orbit coupling (SOC). Here, we show that conjugated p-orbital interactions, common to most carbon allotropes, can in principle produce a new type of topological band structure, forming the so-called Weyl-like semimetal in the absence of SOC. Taking a structurally stable interpenetrated graphene network (IGN) as example, we show, by first-principles calculations and tight-binding modeling, that its Fermi surface is made of two symmetry-protected Weyl-like loops with linear dispersion along perpendicular directions. These loops are reduced to Weyl-like points upon breaking of the inversion symmetry. Because of the topological properties of these band-structure anomalies, remarkably, at a surface terminated by vacuum there emerges a flat band in the loop case and two Fermi arcs in the point case. These topological carbon materials may also find applications in the fields of catalysts.

Thermal transport in MoS2/Graphene hybrid nanosheets.

Heat dissipation is a very critical problem for designing nano-functional devices, including MoS2/graphene heterojunctions. In this paper we investigate thermal transport in MoS2/graphene hybrid nanosheets under various heating conditions, by using molecular dynamics simulation. Diverse transport processes and characteristics, depending on the conducting layers, are found in these structures. The thermal conductivities can be tuned by interlayer coupling, environment temperature, and interlayer overlap. The highest thermal conductivity at room temperature is achieved as more than 5 times of that of single-layer MoS2 when both layers are heated and 100% overlapped. Different transport mechanisms in the hybrid nanosheets are explained by phonon density of states, temperature distribution, and interlayer thermal resistance. Our results could not only provide clues to master the heat transport in functional devices based on MoS2/graphene heterojunctions, but are also useful for analyzing thermal transport in other van der Waals hybrid nanosheets.