First-Principles Study of the Schottky Contact, Tunneling Probability, and Optical Properties of MX/TiB4 Heterojunctions (M = Ge, Sn; X = S, Se, Te): Strain Engineering Tunability.

Designing two-dimensional (2D) heterojunctions with rapid response and minimal energy consumption holds immense significance for the advancement of the next generation of electronic devices. Here, we construct a series of Schottky heterojunctions based on TiB4 monolayer and group-IV monochalcogenide monolayers MX (M = Ge, Sn; X = S, Se, Te). Using first-principles calculations, we investigate the structural stability, Schottky contact barrier, tunneling probability, and optical properties of MX/TiB4 heterojunctions. The calculated binding energies reveal that X-type MX/TiB4 heterojunctions exhibit more stable structures than M- and C-type stacking modes. Schottky barrier heights (SBHs) indicate that X-type GeSe/TiB4 and GeTe/TiB4 form n-type Schottky contacts with SBHs of 0.497 and 0.132 eV, respectively, while SnS/TiB4 and SnSe/TiB4 form p-type Schottky contacts with SBHs of 0.557 and 0.418 eV, respectively. Moreover, X-type MX/TiB4 heterojunctions exhibit high susceptibility to interlayer electron tunneling due to their large tunneling probability and strong interlayer interaction. Meanwhile, enhanced optical absorption capacity in MX/TiB4 heterojunctions is also observed compared with individual TiB4 and MX monolayers. By applying in-plane biaxial strain, the transformation of MX/TiB4 heterojunctions from a Schottky contact to an Ohmic contact can also be realized. Our findings could offer valuable candidate materials and guidance for the design of the next generation of nanodevices with high electronic and optical performances.

Nonvolatile Multistate Manipulation of Topological Magnetism in Monolayer CrI3 through Quadruple-Well Ferroelectric Materials.

Nonvolatile multistate manipulation of two-dimensional (2D) magnetic materials holds promise for low dissipation, highly integrated, and versatile spintronic devices. Here, utilizing density functional theory calculations and Monte Carlo simulations, we report the realization of nonvolatile and multistate control of topological magnetism in monolayer CrI3 by constructing multiferroic heterojunctions with quadruple-well ferroelectric (FE) materials. The Pt2Sn2Te6/CrI3 heterojunction exhibits multiple magnetic phases upon modulating FE polarization states of FE layers and interlayer sliding. These magnetic phases include Bloch-type skyrmions and ferromagnetism, as well as a newly discovered topological magnetic structure. We reveal that the Dzyaloshinskii-Moriya interaction (DMI) induced by interfacial coupling plays a crucial role in magnetic skyrmion manipulation, which aligns with the Fert-Levy mechanism. Moreover, a regular magnetic skyrmion lattice survives when removing a magnetic field, demonstrating its robustness. The work sheds light on an effective approach to nonvolatile and multistate control of 2D magnetic materials.

Introducing Bidirectional Axial Coordination into BiVO4 @Metal Phthalocyanine Core-Shell Photoanodes for Efficient Water Oxidation.

Core-shell photoanodes have shown great potential for photoelectrochemical (PEC) water oxidation. However, the construction of a high-quality interface between the core and shell, as well as a highly catalytic surface, remains a challenge. Herein, guided by computation, we present a BiVO4 photoanode coated with ZnCoFe polyphthalocyanine using pyrazine as a coordination agent. The bidirectional axial coordination of pyrazine plays a dual role by facilitating intimate interfacial contact between BiVO4 and ZnCoFe polyphthalocyanine, as well as regulating the electron density and spin configuration of metal sites in ZnCoFe phthalocyanine, thereby promoting the potential-limiting step of *OOH desorption. The resulting photoanode displayed a high photocurrent density of 5.7±0.1 mA cm-2 at 1.23 VRHE . This study introduces a new approach for constructing core-shell photoanodes, and uncovers the key role of pyrazine axial coordination in modulating the catalytic activity of metal phthalocyanine.

Novel two-dimensional magnets with an in-plane auxetic effect.

The auxetic effect in two-dimensional (2D) materials can not only enhance their mechanical properties but also brings additional tunability of their physical properties. Here, we employ density-functional-theory calculations to report on a class of auxetic 2D magnets, namely, the squarely packed transition metal dichlorides MCl2 (M = Ti, V, Mn, Fe, Co, Ni). These magnets are dynamically stable and exhibit an intrinsic in-plane auxetic effect. Meanwhile, the transition metal disulfides MS2 (M = V, Cr, Mn) with the same crystal structure exhibit a positive Poisson's ratio. This indicates that the auxetic effect in MCl2 is not merely dominated by the crystal structure. We attribute the occurrence of such auxetic behavior to the weak bond stiffness governed by electronic coupling between nearest-neighboring atoms. We find that magnetic ordering of 2D magnets with an auxetic effect is robust under external strain due to the protection of super-exchange interaction coming from the auxetic effect. Super-exchange interaction is sensitive to the symmetry of the crystal structure while the auxetic effect can mitigate the variation of such symmetry. The abundant magnetic properties in combination with the auxetic effect exhibit potential for novel nanodevice applications.

Database Construction of Two-Dimensional Charged Building Blocks for Functional-Oriented Material Design.

Databases for charge-neutral two-dimensional (2D) building blocks (BBs), i.e., 2D materials, have been built for years due to their applications in nanoelectronics. Though lots of solids are constructed from charged 2DBBs, a database for them is still missing. Here, we identify 1028 charged 2DBBs from Materials Project database using a topological-scaling algorithm. These BBs host versatile functionalities including superconductivity, magnetism, and topological properties. We construct layered materials by assembling these BBs considering valence state and lattice mismatch and predict 353 stable layered materials by high-throughput density functional theory calculations. These materials can not only inherit their functionalities but also show enhanced/emergent properties compared with their parent materials: CaAlSiF displays superconducting transition temperature higher than NaAlSi; Na2CuIO6 shows bipolar ferromagnetic semiconductivity and anomalous valley Hall effect that are absent in KCuIO6; LaRhGeO possesses nontrivial band topology. This database expands the design space of functional materials for fundamental research and potential applications.

Analysis of Clinical Manifestations and Imaging of COVID-19 Patients in Intensive Care.

Objective: The study aims to summarize and analyze the clinical and CT findings of severe COVID-19 patients. Methods: From February 11 to March 31, 2020, 61 COVID-19 patients in intensive care in the E1-3 ward of Tongji Hospital were analyzed retrospectively. Results: The main clinical manifestations were cough, expectoration in 56 cases (91.8%), shortness of breath, chest tightness in 48 cases (78.7%), fever in 61 cases (100%), muscle ache and weakness in 40 cases (65.6%), diarrhea or vomiting in 8 cases (13.1%), and headache in 4 cases (6.6%). After admission, the leukocyte count was normal in 40 cases (57.7%), higher in 9 cases (15.4%), and lower in 12 cases (26.9%). The lymphocyte count decreased in 53 cases (86.9%). CRP was increased in 29 cases (47.5%); PCT was increased in 15 cases (24.6%); ESR was increased in 38 cases (62.3%); D-dimer increased in 39 cases (63.9%); ALT/AST increased in 40 cases (65.6%); CK/CK-MB increased in 8 cases (13.1%); troponin I increased in 6 cases (9.8%); NT-proBNP increased in 35 cases (57.4%); IL-1 increased in 5 cases (8.2%); IL-2 receptor increased in 28 cases (45.9%); IL-6 increased in 23 cases (37.7%); IL-8 increased in 15 cases (24.6%); IL-10 increased in 12 cases (19.7%); and NTF increased in 22 cases (36.1%). The chest CT images showed that 38 cases (65.5%) of right lung lesions were more extensive than those of left lung lesions, 20 cases (34.5%) of left lung lesions were more extensive than those of right lung lesions, 42 cases (72.5%) of lower lobe lesions were more extensive than those of upper lobe lesions, 6 cases (10.3%) of upper lobe lesions were more extensive than those of lower lobe lesions, and 10 cases (17.2%) of upper and lower part lesions were roughly the same. Ground-glass opacity (GGO) was found in 12 cases (20.7%); GGO with focal consolidation in 38 cases (65.5%); small patchy edge fuzzy density increased in 24 cases (41.4%); large consolidation in 20 cases (34.5%); reticular or fibrous cord in 54 cases (93.1%); and air bronchogram in 8 cases (13.8%). Conclusions: COVID-19 patients in intensive care have no specific clinical manifestation and CT findings. However, analysis and summary of relevant data can help us assess the severity of the disease, decide the timing of treatment, and predict prognosis.

WO3 Photoanode with Predominant Exposure of {202} Facets for Enhanced Selective Oxidation of Glycerol to Glyceraldehyde.

The photoelectrocatalytic (PEC) oxidation of glycerol into highly value-added products is attractive, but it is extremely challenging to limit the oxidation products to the valuable C3 chemicals. The hole concentration and surface atomic arrangement of a photoanode can be modulated by controlling facet exposure, thus tuning the activity and selectivity. Herein, we report for the first time the formation of a WO3 photoanode with predominant exposure of {202} facets by a secondary hydrothermal method. The photoanode exhibits superior PEC glycerol conversion efficiency, giving an 80% selectivity to glyceraldehyde with a production rate of 462 mmol h-1 m-2. Also, the faraday efficiency for the C3 product reaches 98.6%. We made comparison between the {202} facets and the commonly studied {200} facets using experimental and theoretical methods. It is disclosed that the former enhances not only the adsorption and activation of glycerol via the terminal hydroxyl groups but also the desorption of glyceraldehyde.

Rational Design of Heteroanionic Two-Dimensional Materials with Emerging Topological, Magnetic, and Dielectric Properties.

Designing and tuning the physical properties of two-dimensional (2D) materials at the atomic level are crucial to the development of 2D technologies. Here, we introduce heteroanions into metal-centered octahedral structural units of a 2D crystal breaking the Oh symmetry, together with the synergistic effect of anions' electrons and electronegativity, to realize ternary 2D materials with emerging topological, magnetic, and dielectric properties. Using an intrinsic heteroanionic van der Waals layered material, VOCl, as a prototype, 20 2D monolayers VXY (X = B, C, N, O, or F; Y = F, Cl, Br, or I) are obtained and investigated by means of first-principles calculations. The anion engineering in this family significantly reshapes the electronic properties of VOCl, leading to nonmagnetic topological insulators with nontrivial edge states in VCY, ferromagnetic half-semimetals with a nodal ring around the Fermi energy in VNY, and insulators with dielectric constants in VOY higher than that of h-BN. This work demonstrates the rationality and validity of the design strategy of multiple-anion engineering to achieve superior properties in the 2D monolayers with potential application in electronics and spintronics.

A Magic Filter Filled with Waste Plastic Shavings, Loofah, and Iron Shavings for Wastewater Treatment.

Integrated sewage treatment equipment has been widely used, but the commonly used fillers for wastewater treatment are not suitable in rural areas due to their price and performance issues. In this study, an integrated magic filter filled with waste fillers was proposed and established for wastewater treatment. The filter was composed of functional modules and an equipment room, and the fillers in each module can be taken out separately and changed arbitrarily according to the needs of specific treatment conditions. The fillers used include waste plastic shavings, loofah, and waste iron shavings, generated during the processing of plastic, crop, and steel. At the same time, a 91 d experiment was performed for real wastewater treatment, and a satisfactory removal performance was obtained, with average removal rates of COD, TP, NH4+-N, TN, and SS being 83.3%, 89.6%, 93.8%, 74.7%, and 94.0%, respectively. Through microscope observation, a large number of microorganisms were attached to the surface of the fillers, which was conducive to the simultaneous removal of nitrogen and phosphorus. The micro-electrolysis of waste iron shavings can produce Fe2+ and Fe3+, which would combine with PO43- to form Fe3(PO4)2 and FePO4 precipitates, enhancing the removal of phosphorus. In addition, the filled fillers have an excellent physical filtering effect, which can reduce the effluent SS. The magic filter achieves both the recycling of wastes and the treatment of wastewater.

Antisite defect qubits in monolayer transition metal dichalcogenides.

Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS2, which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs.

Anisotropic Carrier Mobility from 2H WSe2.

Transition metal dichalcogenides (TMDCs) with 2H phase are expected to be building blocks in next-generation electronics; however, they suffer from electrical anisotropy, which is the basics for multi-terminal artificial synaptic devices, digital inverters, and anisotropic memtransistors, which are highly desired in neuromorphic computing. Herein, the anisotropic carrier mobility from 2H WSe2 is reported, where the anisotropic degree of carrier mobility spans from 0.16 to 0.95 for various WSe2 field-effect transistors under a gate voltage of -60 V. Phonon scattering, impurity ions scattering, and defect scattering are excluded for anisotropic mobility. An intrinsic screening layer is proposed and confirmed by Z-contrast scanning transmission electron microscopy (STEM) imaging to respond to the electrical anisotropy. Seven types of intrinsic screening layers are created and calculated by density functional theory to evaluate the modulated electronic structures, effective masses, and scattering intensities, resulting in anisotropic mobility. The discovery of anisotropic carrier mobility from 2H WSe2 provides a degree of freedom for adjusting the physical properties of 2H TMDCs and fertile ground for exploring and integrating TMDC electronic transistors with better performance along the direction of high mobility.

Transverse Vibration of Viscoelastic Sandwich Structures: Finite Element Modeling and Experimental Study.

In the present work, the nonlinear vibration behavior of elastic-viscoelastic-elastic sandwich (EVES) beams is studied. A finite element (FE) equation taking intoaccount the transverse compression deformation of the viscoelastic core for the EVES beams is derived. In order toaccurately characterize the frequency-dependent feature of the viscoelastic materials layer, athird-order seven-parameter Biot model isused. A 2-node 8-DOF element is established to discretize the EVES beams. The experimental testing onEVES beams validates the numerical predication of the FE model. Numerical and analytical investigations are carried on a series of EVES beams with different thicknesses. The results indicate that the presented FE model has better accuracy in predicting the natural frequency of the sandwich beams, and in predicting damping, the accuracy is related to the thickness of each layer. The results of this paper have important reference values for the design and optimization of the viscoelastic sandwich structure.

Monolayer Iridium Sulfide Halides with High Mobility Transport Anisotropy and Highly Efficient Light Harvesting.

The discovery and design of two-dimensional semiconductors with high carrier mobilities is of vital importance for high-speed electronic and optoelectronic devices. Herein, based on high-throughput computations, we identify a group of semiconductors, iridium sulfide halides IrSX' (X' = F, Cl, Br, I), with high carrier mobilities (∼103 cm2 V-1 s-1) and highly efficient light harvesting (∼34%). Moreover, these materials exhibit anisotropic in-plane transport behavior, which is switchable via ferroelastic switching, providing the monolayer (ML) IrSX's great potential for applications in direction-controlled high-speed electronic and optoelectronic devices. The high carrier mobility and anisotropic transport are stemming from the anisotropic distribution of 3d orbitals of Ir atoms at the conduction band minimum (CBM) and valence band maximum (VBM) in the rectangular lattices. The ML IrSX's (X' = F, Cl, Br) show good dynamical and thermal stabilities and are thermodynamically stable based on phase diagram calculations, thus meriting experimental realization in the future.

MicroRNA miR-497 is closely associated with poor prognosis in patients with cerebral ischemic stroke.

Cerebral ischemic stroke (CIS) is the most common type of stroke, which is highly hazardous. This investigation aims to analyze the correlation of miR-497 with CIS, so as to provide reliable evidence for clinical response to CIS and lay a solid foundation for follow-up research. Eighty-nine CIS patients and 39 concurrent physical examinees selected between June 2017 and October 2018 were enrolled as the research participants. Additionally, SD rats with increased miR-497 expression and normal SD rats were purchased for CIS modeling to observe the clinical implications of miR-497 in CIS, as well as the water content of brain tissue and neuronal apoptosis of rats. miR-497 expression was lower in CIS patients than in physical examinees, and that in patients with complete stroke (CS) was the lowest, which increased after treatment. As determined by the receiver operating characteristic curve (ROC) analysis, miR-497 had an outstanding diagnostic efficacy for CIS and was negatively correlated with the National Institutes of Health Stroke Scale (NIHSS) and MDA concentration, while positively related to SOD concentration. Prognostic follow-up demonstrated that decreased miR-497 expression in patients after treatment predicted an increased risk of prognostic death and recurrence. However, observed in rats, the water content of the brain tissue of rats with increased miR-497 expression was reduced, and the neuronal apoptosis rate of the brain tissue was inhibited. Taken together, with low expression in CIS, miR-497 is strongly related to CIS progression and is a candidate CIS marker.

Geometric, electronic, and optical properties of MoS2/WSSe van der Waals heterojunctions: a first-principles study.

Van der Waals (vdW) heterojunctions constructed by vertical stacking two-dimensional transition metal dichalcogenides hold exciting promise in realizing future atomically thin electronic and optoelectronic devices. Recently, a Janus WSSe structure has been successfully synthesized by using chemical vapor deposition, selective epitaxy atomic replacement, and pulsed laser deposition methods. Herein, based on first-principles calculations, we introduce the structures and performances of MoS2/WSSe vdW heterojunctions with different interfaces and stacking modes. The vdW heterojunctions possess indirect band gaps for S-S interfaces, while direct band gaps for Se-S interfaces. Besides, the potential drop indicates an efficient separation of photogenerated charges. Interestingly, the opposite built-in electric fields formed in the vdW heterojunctions with a S-S interface and a Se-S interface suggest different charge transfer paths, which would motivate further theoretical and experimental investigations on charge transfer dynamics. Moreover, the electronic property is adjustable by applying external in-plane strains, accomplishing with indirect to direct bandgap transition and semiconductor to metal transition. The findings are helpful for the design of multi-functional high-performance electronic and optoelectronic devices based on the MoS2/WSSe vdW heterojunctions.

Half-auxetic effect and ferroelasticity in a two-dimensional monolayer TiSe.

Two-dimensional (2D) materials with both auxetic effect and ferroelasticity are rare, however, have great application potential in next generation microelectromechanical and nanoelectronic devices. Here, we report the findings of an extraordinary combination half-auxetic effect and ferroelasticity in a single p2mm-type TiSe monolayer by performing first-principles calculations. The unique half-auxetic effect, namely the material expand laterally under both uniaxial tensile strain, and compressive strain, is reported and explained by considering both the nearest and the next-nearest interactions. The ferroelasticity is stemming from the degeneracy breaking of the3d-orbitals of Ti atoms in a distorted tetrahedron crystal field, or the so-called Jahn-Teller effect. The results provide a guideline for the future design of novel 2D multiple functional materials at the nanoscale.

Activity and Stability Boosting of an Oxygen-Vacancy-Rich BiVO4 Photoanode by NiFe-MOFs Thin Layer for Water Oxidation.

The introduction of oxygen vacancies (Ov) has been regarded as an effective method to enhance the catalytic performance of photoanodes in oxygen evolution reaction (OER). However, their stability under highly oxidizing environment is questionable but was rarely studied. Herein, NiFe-metal-organic framework (NiFe-MOFs) was conformally coated on oxygen-vacancy-rich BiVO4 (Ov-BiVO4 ) as the protective layer and cocatalyst, forming a core-shell structure with caffeic acid as bridging agent. The as-synthesized Ov-BiVO4 @NiFe-MOFs exhibits enhanced stability and a remarkable photocurrent density of 5.3±0.15 mA cm-2 at 1.23 V (vs. RHE). The reduced coordination number of Ni(Fe)-O and elevated valence state of Ni(Fe) in NiFe-MOFs layer greatly bolster OER, and the shifting of oxygen evolution sites from Ov-BiVO4 to NiFe-MOFs promotes Ov stabilization. Ovs can be effectively preserved by the coating of a thin NiFe-MOFs layer, leading to a photoanode of enhanced photocurrent and stability.

Magnetically active transition metal cation-substituted alumina.

Alumina (Al2O3) is one of the most widely used ceramic materials for innumerable applications, due to its unique combination of attractive physical and mechanical properties. These intrinsic properties are dictated by the numerous phases that Al2O3 forms and its related phase transformations. Transition metal (TM) cation dopants (iron (Fe), cobalt (Co), nickel (Ni) and manganese (Mn)), even in sparse amounts, have been shown to significantly affect the phase transformation and microstructural evolution of Al2O3. Small concentrations of TM cation dopants have successfully been incorporated to synthesize magnetically active Al2O3, while reducing the θ to α phase transformation temperature by 150 °C, and maintaining the outstanding mechanical properties. In addition, first-principle calculations based on density-functional theory with hybrid functional (HSE06) and the PBE+U methods have provided a mechanistic understanding of the formation energy and magnetism of the TM-doped α and θ phases of Al2O3. The results reveal a potential route for phase transition regulation and external magnetic field-induced texturing of Al2O3 ceramics.

Elastic Properties and Fracture Behaviors of Biaxially Deformed, Polymorphic MoTe2.

Biaxial deformation of suspended membranes widely exists and is used in nanoindentation to probe elastic properties of structurally isotropic two-dimensional (2D) materials. However, the elastic properties and, in particular, the fracture behaviors of anisotropic 2D materials remain largely unclarified in the case of biaxial deformation. MoTe2 is a polymorphic 2D material with both isotropic (2H) and anisotropic (1T' and Td) phases and, therefore, an ideal system of single-stoichiometric materials with which to study these critical issues. Here, we report the elastic properties and fracture behaviors of biaxially deformed, polymorphic MoTe2 by combining temperature-variant nanoindentation and first-principles calculations. It is found that due to similar atomic bonding, the effective moduli of the three phases deviate by less than 15%. However, the breaking strengths of distorted 1T' and Td phases are only half the value of 2H phase due to their uneven distribution of bonding strengths. Fractures of both isotropic 2H and anisotropic 1T' phases obey the theorem of minimum energy, forming triangular and linear fracture patterns, respectively, along the orientations parallel to Mo-Mo zigzag chains. Our findings not only provide a reference database for the elastic behaviors of versatile MoTe2 phases but also illuminate a general strategy for the mechanical investigation of any isotropic and anisotropic 2D materials.

High current carrying and thermal conductive copper-carbon conductors.

The surging demand for miniaturized compact devices has generated the need for new metal conductors with high current carrying ampacity, electric and thermal conductivity. Herein, we report carbon-metal conductors that exhibit a high breakdown current density (39% higher than copper) and electrical conductivity (e.g. 63% higher than that of copper at 363 K) in a broad temperature range. The mechanistic studies of thermal conductivity through first-principle modeling show that the multilayer graphene percolation networks efficiently decrease the electron-phonon coupling in the copper-graphene composites, even if phonon modes are activated at a high temperature. These results imply that the copper-based composites have the potential to be the next generation metal conductor with high electrical and thermal conductivity, as well as excellent current-carrying ampacity. More importantly, the developed composite can be deployed in the ink form, making it possible to be utilized by the microelectronic fabrication process.