Electrostatic Gating-Dependent Multiple Band Alignments in Ferroelectric α-In2Se3/α-Te van der Waals Heterostructures.

The two-dimensional ferroelectric van der Waals (vdW) heterojunction has been recognized as one of the most promising combinations for emerging ferroelectric memory materials due to its noncovalent bonding and flexible stacking of various materials. In this work, the first-principles calculations were performed to study the stable geometry and electronic structure of α-In2Se3/α-Te, incorporating the vdW correction via the DFT-D2 method. The reversal of the polarization direction in α-In2Se3 can induce a transition in the heterostructure from metallic to semiconductor, accompanied by a shift from type-III to type-I band alignment. These changes are attributed to variations in interfacial charge transfer. Analysis of the modulation effects of external electric fields reveals that the P↑ α-In2Se3/α-Te configuration maintains metallic, whereas the P↓ α-In2Se3/α-Te configuration exhibits a linear reduction in band gap. Furthermore, both heterostructural configurations will undergo transitions to type-II band alignment transitions at 0.2 V Å-1 and within a range from 0.2 to 0.3 V Å-1 under external electric fields. Our findings offer valuable insights for applications such as ferroelectric memory and static gate devices with multiband alignment.

Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor.

As a promising nonvolatile memory device with two ends, the memristor has received extensive attention for its industrial manufacture. Density functional theory was used to analyze the adsorption properties of residual gas on hexagonal boron nitride (h-BN)-based memristor model surfaces with Stone-Wales-5577 grain boundary defects [h-BN(SW)]. First, by calculating the adsorption energy, geometric parameters, and charge transfer, we identified the most stable adsorption sites for hydrogen atoms (H-TB1) and H2 molecules (H2-TN2). We observed a tendency toward chemisorption for hydrogen atoms and physical adsorption for H2 molecules at these sites. Furthermore, two coadsorption configurations were formed by introducing H2 molecules and hydrogen atoms into single adsorption configurations: namely H-TB1_H2-TN1TN2 and H2-TN2_H-TB1TN1TN3. In the case of hydrogen-based configuration, there is weak dissociation of the H2 molecule, which does not facilitate hydrogen atom adsorption. However, adjacent hydrogen atoms tend to form stable dimers, while excess hydrogen atoms have a tendency to weakly chemisorb in the case of H2-based configuration. The pristine h-BN surface is more favorable for hydrogen atom migration compared to the h-BN(SW) surface due to its higher adsorption energy. On the h-BN(SW) surface, hydrogen atoms tend to migrate inward from the center of adjacent heptagonal boron nitride rings while coadsorption has a minimal impact on their vertical migration as well as that of H2 molecules. This work provides theoretical insights into the H/H2 trace gas interaction during h-BN wafer-level fabrication for memristor devices.

Harnessing a silicon carbide nanowire photoelectric synaptic device for novel visual adaptation spiking neural networks.

Visual adaptation is essential for optimizing the image quality and sensitivity of artificial vision systems in real-world lighting conditions. However, additional modules, leading to time delays and potentially increasing power consumption, are needed for traditional artificial vision systems to implement visual adaptation. Here, an ITO/PMMA/SiC-NWs/ITO photoelectric synaptic device is developed for compact artificial vision systems with the visual adaption function. The theoretical calculation and experimental results demonstrated that the heating effect, induced by the increment light intensity, leads to the photoelectric synaptic device enabling the visual adaption function. Additionally, a visual adaptation artificial neuron (VAAN) circuit was implemented by incorporating the photoelectric synaptic device into a LIF neuron circuit. The output frequency of this VAAN circuit initially increases and then decreases with gradual light intensification, reflecting the dynamic process of visual adaptation. Furthermore, a visual adaptation spiking neural network (VASNN) was constructed to evaluate the photoelectric synaptic device based visual system for perception tasks. The results indicate that, in the task of traffic sign detection under extreme weather conditions, an accuracy of 97% was achieved (which is approximately 12% higher than that without a visual adaptation function). Our research provides a biologically plausible hardware solution for visual adaptation in neuromorphic computing.

A linear compensation method for inference accuracy improvement of memristive in-memory computing.

Memristive computing system (MCS), with the feature of in-memory computing capability, for artificial neural networks (ANNs) deployment showing low power and massive parallelism, is a promising alternative for traditional Von-Neumann architecture computing system. However, because of the various non-idealities of both peripheral circuits and memristor array, the performance of the practical MCS tends to be significantly reduced. In this work, a linear compensation method (LCM) is proposed for the performance improvement of MCS under the effect of non-idealities. By considering the effects of various non-ideal states in the MCS as a whole, the output error of the MCS under different conditions is investigated. Then, a mathematic model for the output error is established based on the experimental data. Furthermore, the MCS is researched at the physical circuit level as well, in order to analyze the specific way in which the non-idealities affect the output current. Finally, based on the established mathematical model, the LCM output current is compensated in real time to improve the system performance. The effectiveness of LCM is verified and showing outstanding performance in the residual neural network-34 network architecture, which is easily affected by the non-idealities in hardware. The proposed LCM can be naturally integrated into the operation processes of MCS, paving the way for optimizing the deployment on generic ANN hardware based on the memristor.

Effects of message framing and risk perception on health communication for optimum cardiovascular disease primary prevention: a protocol for a multicenter randomized controlled study.

Background: Although several guidelines for cardiovascular disease (CVD) management have highlighted the significance of primary prevention, the execution and adherence to lifestyle modifications and preventive medication interventions are insufficient in everyday clinical practice. The utilization of effective risk communication can assist individuals in shaping their perception of CVD risk, motivating them to make lifestyle changes, and increasing their willingness to engage with preventive medication, ultimately reducing their CVD risks and potential future events. However, there is limited evidence available regarding the optimal format and content of CVD risk communication. Objective: The pilot study aims to elucidate the most effective risk communication strategy, utilizing message framing (gain-framed, loss-framed, or no-framed), for distinct subgroups of risk perception (under-perceived, over-perceived, and correctly-perceived CVD risk) through a multi-center randomized controlled trial design. Methods: A multi-center 3 × 3 factorial, observer-blinded experimental design was conducted. The participants will be assigned into three message-framing arms randomly in a 1:1:1 ratio and will receive an 8-week intervention online. Participants are aged 20-80 years old and have a 10-year risk of absolute CVD risk of at least 5% (moderate risk or above). We plan to enroll 240 participants based on the sample calculation. The primary outcome is the CVD prevention behaviors and CVD absolute risk value. Data collection will occur at baseline, post-intervention, and 3-month follow-up. Discussion: This experimental study will expect to determine the optimal matching strategy between risk perception subgroups and risk information format, and it has the potential to offer health providers in community or clinic settings a dependable and efficient health communication information template for conducting CVD risk management.Clinical trial registration: https://www.chictr.org.cn/bin/project/edit?pid=207811, ChiCTR2300076337.

First-principles prediction of ferroelectric Janus Si2XY (X/Y = S/Se/Te, X ≠ Y) monolayers with negative Poisson's ratios.

Nowadays, two-dimensional (2D) materials with Janus structures evoke much attention due to their unique mechanical and electronic properties. In this work, Janus Pma2-Si2XY (X/Y = S/Se/Te, X ≠ Y) ferroelectric monolayers are firstly proposed and systematically investigated by first-principles calculations. These monolayers exhibit remarkable mechanical properties, including small Young's modulus values, negative Poisson's ratios (NPRs) and large critical strains, reflecting their exceptional flexibility and stretchability. More strikingly, the novel structures of Si2STe and Si2SeTe also endow them with in-plane spontaneous polarization (Ps) and low energy barrier for phase transition, with Ps and energy barrier values being 1.632 × 10-10 C m-1 and 159 meV for Si2STe and 1.149 × 10-10 C m-1 and 196.6 meV for Si2SeTe. The ab initio molecular dynamics (AIMD) simulations reveal high Curie temperatures (Tc) for Si2STe and Si2SeTe, ranging between 1300 K and 1400 K. Additionally, Si2XY monolayers exhibit high anisotropic carrier mobility (∼103 cm2 V-1 s-1) and an extraordinary light absorption coefficient (∼105 cm-1). Our research not only broadens the family of 2D Janus ferroelectric materials, but also demonstrates their potential applications in nanomechanical, nanoelectronic and optoelectronic devices.

Janus monolayer PXC (X = As/Sb) for photocatalytic water splitting with a negative Poisson's ratio.

Two-dimensional (2D) Janus materials have attracted considerable attention in photocatalysis owing to their robust redox capability and efficient segregation. In this study, we propose a novel Janus monolayer structure, denoted as PXC (X = As/Sb), exhibiting favorable stability in terms of dynamics, thermal properties, and mechanical characteristics. The PXC monolayers demonstrate a relatively smaller Young's modulus (132.5/119.5 N m-1 for PAsC/PSbC) and large negative Poisson's ratios (-0.15/-0.101 for PAsC/PSbC). Moreover, the HSE06 + SOC functional results show that PAsC/PSbC are indirect semiconductors with a 2.33/1.43 eV band gap, exhibiting a suitable band alignment for photocatalytic water splitting. The calculated high carrier mobility (104 cm2 V-1 s-1), along with a significant discrepancy, determined by the deformation potential theory and the built-up field induced by the large intrinsic dipole, effectively suppresses the recombination of photogenerated carriers. Furthermore, PXC monolayers possess a strong absorption capacity in the visible and ultraviolet light region (105 cm-1). Therefore, our results indicate that PXC monolayers hold great potential for application in the field of photocatalytic water splitting.

Resistive switching modulation by incorporating thermally enhanced layer in HfO2-based memristor.

Oxide-based memristors by incorporating thermally enhanced layer (TEL) have showed great potential in electronic devices for high-efficient and high-density neuromorphic computing owing to the improvement of multilevel resistive switching. However, research on the mechanism of resistive switching regulation is still lacking. In this work, based on the method of finite element numerical simulation analysis, a bilayer oxide-based memristor Pt/HfO2(5 nm)/Ta2O5(5 nm)/Pt with the Ta2O5TEL was proposed. The oxygen vacancy concentrates distribution shows that the fracture of conductive filaments (CF) is at the interface where the local temperature is the highest during the reset process. The multilevel resistive switching properties were also obtained by applying different stop voltages. The fracture gap of CF can be enlarged with the increase of the stopping voltage, which is attributed to the heat-gathering ability of the TEL. Moreover, it was found that the fracture position of oxygen CF is dependent on the thickness of TEL, which exhibits a modulation of device RS performance. These results provide a theoretical guidance on the suitability of memristor devices for use in high-density memory and brain-actuated computer systems.

Calculation and study for the growth process and electrical characteristics of the conductive filament in nanoscale resistance memory under current-driven mode.

After investigating the behavior of ions during the growth of conductive filaments, we suggested a model for the growth process and electrical characteristics of the conductive filament under current-driven mode. In this model, the ionic displacement equation is derived by Arrhenius law, and a differential equation for the conductive filament growth has been established. We have also proved that the dielectric layer with the leakage current under current-driven mode can be equivalent to a parallel plate capacitor, which has a the equivalent dielectric constant. Consequently, the forming/set time of the device is gotten. At the same time, the kinetics process of ion motion is analyzed in detail, so that many microscopic parameters of the ion motion, such as the height of the potential barrier, the jump step, mobility and diffusion coefficient, can be obtained. Due to divalent and monovalent copper ions all participate in conduction, an equivalent copper ion Cuz+is used for replacing both Cu+and Cu2+, solving the computational complexity problem caused by multivalent metal ions. Finally, an equivalent circuit is proposed to calculate output voltage versus time characteristic. The calculation results of the model are consistent with experimental data.

Electrostatic gating dependent multiple band alignments in ferroelectric VS2/Ga2O3 van der Waals heterostructures.

Two-dimensional (2D) van der Waals (vdW) heterostructures with spontaneous intrinsic ferroelectrics play an essential role in ferroelectric memories. Also, the reversal of polarized directions induces band alignment transitions among different types to provide a new path for multifunctional devices. In this work, the structural and electronic properties of 2D VS2/Ga2O3 vdW heterostructures under different polarizations were investigated using first-principles calculations with the vdW correction of the DFT-D2 method. The results reveal that the polarized direction of a 2D Ga2O3 monolayer can cause a distinct band structure reversion from a metal to a semiconductor due to the shift of band alignment induced by the interlayer charge transfer. Moreover, the VS2/P↑ Ga2O3 heterostructures retain type-I and type-II band alignments in the majority and minority channel, respectively, under an external electric field. Interestingly, applying the external electric field for VS2/P↓ Ga2O3 heterostructures can lead to a transition from type-II to type-I in the majority channel, and from type-II to type-III in the minority channel. Our work provides a feasible way to realize 2D VS2/Ga2O3 vdW heterostructures for potential applications in ferroelectric memories and electrostatic gating dependent multiple band alignment devices.

Robust ferroelectricity in low-dimensional δ-SiX (X = S/Se): a first-principles study.

Low-dimensional ferroelectric materials hold great promise for application in nonvolatile memory devices. In this work, ferroelectricity in two-dimensional monolayers and one-dimensional nanowires based on δ-SiX (X = S and Se) materials with spontaneous polarization and ferroelectric switching energy barriers has been predicted using the first-principles method. The results show that the intrinsic ferroelectric values due to spontaneous polarization of 2D-SiS, 2D-SiSe, 1D-SiS and 1D-SiSe are 3.22 × 10-10 C m-1, 3.00 × 10-10 C m-1, 7.58 × 10-10 C m-1 and 6.81 × 10-10 C m-1, respectively. The Monte Carlo simulations and ab initio molecular dynamics (AIMD) simulations both indicate that 2D-SiX and 1D-SiX exhibit room-temperature ferroelectricity. Moreover, the polarization and ferroelectric switching energy barrier can be tuned by applying a strain. Notably, spontaneous spin polarization can be achieved by hole doping in one-dimensional nanowires. Our findings not only broaden the research field of low-dimensional ferroelectric materials, but also provide a promising platform for the application of novel nano-ferroelectric devices.

First principles study on modulating electronic and optical properties with h-BN intercalation in AlN/MoS2heterostructure.

The van der Waals (vdW) heterostructures formed by stacking layered two-dimensional materials can improve the performance of materials and provide more applications. In our paper, six configurations of AlN/MoS2vdW heterostructures were constructed, the most stable structure was obtained by calculating the binding energy. On this basis, the effect of external vertical strain on AlN/MoS2heterostructure was analyzed, the calculated results show that the optimal interlayer distance was 3.593 Å and the band structure was modulated. Then the h-BN intercalation was inserted into the AlN/MoS2heterostructure, by fixing the distance between h-BN and AlN or MoS2, two kinds of models were obtained. Furthermore, the electronic properties of AlN/MoS2heterostructure can be regulated by adding h-BN intercalation layer and adjusting its position. Finally, the optical properties show that the absorption coefficient of AlN/MoS2heterostructure exhibits enhancement characteristic compared with that of the individual monolayers. Meantime, compared with AlN/MoS2, the AlN/h-BN/MoS2shows a redshift effect and the light absorption peak intensity increased, which indicated that h-BN intercalation layer can be used to regulate the electronic and optical properties of AlN/MoS2heterostructure.

First-principles study of bipolar resistive memories based on monolayerα-GeTe.

In this work, the electrical properties of monolayerα-GeTe (MLα-GeTe) based on first-principles were studied, in which armchairα-GeTe shows an ohmic current-voltage relationship and zigzagα-GeTe shows an obvious nonlinear current. The potential distribution and band structure explain the mechanism for the anisotropy and nonlinearity. Then, based on calculation of the binding energy and Mulliken population, eight interface structures between graphene (GR) and MLα-GeTe were constructed, in which GC3 and TC3 were found to be relatively stable. Next, GR/MLα-GeTe/GR was established based on the two interfaces (GC3 and TC3). The current-voltage (IV) characteristics were calculated to show that the device has bipolar resistance characteristics, suitable set and reset voltages and a high window value (104). Further analysis of electron density inferred that the resistance mechanism was based on the drift of Te vacancies forming conductive filaments. And the performance of GR/MLα-GeTe/GR was found to be improved by the creation of Te vacancies. This work indicates that GR/MLα-GeTe/GR has the potential to be used to build resistive random access memory (RRAM) with good performance and may be instructive and valuable for the manufacture and application of RRAM.

Effect of doping on the GR/MoS2/GR selector: first-principle calculations.

In this work, a graphene (GR)/MoS2/GR selector was proposed based on first principle calculations. First, MoS2 was chosen as the resistive switching layer due to its high carrier mobility and was doped with nine kinds of dopants. Semiconductor characteristics were still maintained with P, Si, and Ti doping, while the others showed semimetallic properties. Then, heterostructures were built between metal GR and MoS·X (X = S, P, Si, Ti), and the conductivities of MoS·Si and MoS·Ti were obviously improved with the GR electrode through analysis of the impurity orbital contribution to the band energy. The plane average electrostatic potential and the charge density difference show that the Schottky barrier height and width of the GR/MoS·Si interface were the smallest and that the intensity of the built-in electric field was better than that of GR/MoS2 and GR/MoS·Ti. Finally, GR/MoS·X(X = S, Si, Ti)/GR selectors were proposed, and the electronic transmission shows that the ON-state current (I on) and nonlinear coefficient of the GR/MoS·Si/GR selector were increased by two and three orders of magnitude, respectively, and the threshold voltage (V th) was reduced by approximately 1 V, which can better suppress the leakage current in a one-selector one-RRAM cross array. This work may be instructive and valuable for the design and optimization of GR/MoS2/GR selectors.

Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study.

Blue phosphorene (BlueP) has been widely researched recently as a potential material for novel photocatalytic and electronic devices. In this letter, due to its similar in-plane hexagonal lattice structure to MoS2, BlueP/MoS2 van der Waals heterostructures were built in six configurations. The II-stacking configuration was the most stable due to the lowest binding energy obtained from the calculation results. Furthermore, by controlling the external vertical strain, the geometry structures were optimized and the electronic structures of the BlueP/MoS2 heterostructure were modulated. We found that when the interlayer distance was 3.71 Å, the structure was the most optimized. In addition, as the result of charge transfer at the interlayer, a built-in electric field was formed in the BlueP/MoS2 heterostructure, which explained the formation of the type-II band alignment structure. The optical properties results show that the BlueP/MoS2 heterostructure has a wide optical response range and good light absorption ability, which indicated significant potential for BlueP/MoS2 heterostructure use in the next generation of photovoltaic devices and water-splitting materials.

Forecasting extreme atmospheric events with a recurrence-interval-analysis-based autoregressive conditional duration model.

With most city dwellers in China subjected to air pollution, forecasting extreme air pollution spells is of paramount significance in both scheduling outdoor activities and ameliorating air pollution. In this paper, we integrate the autoregressive conditional duration model (ACD) with the recurrence interval analysis (RIA) and also extend the ACD model to a spatially autoregressive conditional duration (SACD) model by adding a spatially reviewed term to quantitatively explain and predict extreme air pollution recurrence intervals. Using the hourly data of six pollutants and the air quality index (AQI) during 2013-2016 collected from 12 national air quality monitoring stations in Beijing as our test samples, we attest that the spatially reviewed recurrence intervals have some general explanatory power over the recurrence intervals in the neighbouring air quality monitoring stations. We also conduct a one-step forecast using the RIA-ACD(1,1) and RIA-SACD(1,1,1) models and find that 90% of the predicted recurrence intervals are smaller than 72 hours, which justifies the predictive power of the proposed models. When applied to more time lags and neighbouring stations, the models are found to yield results that are consistent with reality, which evinces the feasibility of predicting extreme air pollution events through a recurrence-interval-analysis-based autoregressive conditional duration model. Moreover, the addition of a spatial term has proved effective in enhancing the predictive power.

Temporal and spatial correlation patterns of air pollutants in Chinese cities.

As a huge threat to the public health, China's air pollution has attracted extensive attention and continues to grow in tandem with the economy. Although the real-time air quality report can be utilized to update our knowledge on air quality, questions about how pollutants evolve across time and how pollutants are spatially correlated still remain a puzzle. In view of this point, we adopt the PMFG network method to analyze the six pollutants' hourly data in 350 Chinese cities in an attempt to find out how these pollutants are correlated temporally and spatially. In terms of time dimension, the results indicate that, except for O3, the pollutants have a common feature of the strong intraday patterns of which the daily variations are composed of two contraction periods and two expansion periods. Besides, all the time series of the six pollutants possess strong long-term correlations, and this temporal memory effect helps to explain why smoggy days are always followed by one after another. In terms of space dimension, the correlation structure shows that O3 is characterized by the highest spatial connections. The PMFGs reveal the relationship between this spatial correlation and provincial administrative divisions by filtering the hierarchical structure in the correlation matrix and refining the cliques as the tinny spatial clusters. Finally, we check the stability of the correlation structure and conclude that, except for PM10 and O3, the other pollutants have an overall stable correlation, and all pollutants have a slight trend to become more divergent in space. These results not only enhance our understanding of the air pollutants' evolutionary process, but also shed lights on the application of complex network methods into geographic issues.

A 1D Vanadium Dioxide Nanochannel Constructed via Electric-Field-Induced Ion Transport and its Superior Metal-Insulator Transition.

Nanoscale manipulation of materials' physicochemical properties offers distinguished possibility to the development of novel electronic devices with ultrasmall dimension, fast operation speed, and low energy consumption characteristics. This is especially important as the present semiconductor manufacturing technique is approaching the end of miniaturization campaign in the near future. Here, a superior metal-insulator transition (MIT) of a 1D VO2 nanochannel constructed through an electric-field-induced oxygen ion migration process in V2 O5 thin film is reported for the first time. A sharp and reliable MIT transition with a steep turn-on voltage slope of <0.5 mV dec-1 , fast switching speed of 17 ns, low energy consumption of 8 pJ, and low variability of <4.3% is demonstrated in the VO2 nanochannel device. High-resolution transmission electron microscopy observation and theoretical computation verify that the superior electrical properties of the present device can be ascribed to the electroformation of nanoscale VO2 nanochannel in V2 O5 thin films. More importantly, the incorporation of the present device into a Pt/HfO2 /Pt/VO2 /Pt 1S1R unit can ensure the correct reading of the HfO2 memory continuously for 107 cycles, therefore demonstrating its great possibility as a reliable selector in high-density crossbar memory arrays.