All-inorganic halide perovskite CsPbBr3: a DFT study of a self-powered formaldehyde sensor.

The high surface activity and large specific surface area of metal halide perovskite materials create favorable conditions for improving the sensitivity and selectivity of gas sensors. Meanwhile, the high photoelectric conversion efficiency makes perovskite materials the best candidates for new self-powered gas sensing systems. Therefore, the adsorption mechanism of several volatile organic compounds (VOCs) on CsPbX3 (X = Cl, Br, and I) surfaces was investigated based on first-principles calculations and the non-equilibrium Green's function, including C2H6, CH4, CH3OH, and CH2O. The results show that CsPbBr3 (CPB) has excellent gas-sensing properties for CH2O molecules. The current-voltage (I-V) curves indicate that the transport properties of CH2O after adsorption on the CPB surface had a clear response. Moreover, the good mechanical response makes the adsorption process reversible and provides the possibility for flexible devices. Finally, the good absorption spectrum lays the foundation for the application of CPB in photovoltaic (PV) self-powered sensors. Therefore, we predict that CPB is expected to be a candidate for a CH2O gas sensor with high sensitivity and selectivity.

Thermal Stress Analysis and Control Method for Surface Acoustic Wave Atomizer.

To prevent the potential failure of the surface acoustic wave (SAW) atomizer caused by the concentration of thermal stresses, this study investigates the thermal elevation process inherent to the operation of the surface wave atomizer. Subsequently, a method for temperature regulation is proposed. By collecting the temperature rise data of SAW atomizers with water, olive oil, and glycerol at 5/6/7 Watts (W) of power, the temperature curves of the atomizer surface under different conditions are obtained, and the stress changes in the working process are simulated additionally. The results indicate that although the stress generated by surface acoustic wave atomizers varies for different media, there is always a problem of rapid heating during the initial working stage in all cases. To address the above issues, this study analyzed the time when the maximum stress occurred and proposed control methods based on experimental data. The simulation results show that by controlling the driving power within 4 s after the start of atomization, the problem of excessive stress during the heating stage can be avoided. Finally, the feasibility of the control method was verified through a simple power control method (limiting the driving power to 3 W in the first 2 s), proving that this method can effectively reduce the thermal stress during the working process of the atomizer and prevent the atomizer from cracking.

Highly adjustable piezoelectric properties in two-dimensional LiAlTe2by strain and stacking.

Two-dimensional (2D) piezoelectric materials have attracted wide attention because they are of great significance to the composition of piezoelectric nanogenerators. In this work, we have systematically studied the piezoelectric properties of 2D LiAlTe2by using the first-principles calculation and found the 2D LiAlTe2monolayer exhibits both large in-plane piezoelectric coefficientd11(3.73 pm V-1) and out-of-plane piezoelectric coefficientd31(0.97 pm V-1). Moreover, the piezoelectric coefficients of 2D LiAlTe2are highly tunable by strain and stacking. When different uniaxial strains are applied,d11changes dramatically, butd31changes little. When 2% stretching is applied to 2D LiAlTe2monolayer along thex-axis,d11reaches 7.80 pm V-1, which is twice as large as the previously reported 2D piezoelectric material MoS2. Both AA stacking and AB stacking can enhance the piezoelectric properties of 2D LiAlTe2, but they have different effects on in-plane and out-of-plane piezoelectric coefficients. AA stacking can greatly increased31but has little impact ond11. In the case of four-layer AA stacking, thed31reaches 3.32 pm V-1. AB stacking can both increased11andd31, butd11grows faster thand31as the number of layers increases. In the case of four-layer AB stacking,d11reaches 18.05 pm V-1. The excellent and highly tunable piezoelectric performance provides 2D LiAlTe2greater potential for the application of piezoelectric nano-generators and other micro-nano piezoelectric devices.

Monolayer Janus Te2Se-based gas sensor to detect SO2 and NOx: a first-principles study.

In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations. We show that Janus Te2Se monolayer is preferable for SO2 and NOx molecules with suitable adsorption strength and apparent charge transfers. We further calculated the current-voltage (I-V) curves using the nonequilibrium Green's function (NEGF) method. The transport feature exhibits distinct responses with a dramatic change of I-V curves before and after NOx (SO2) adsorption on Janus Te2Se. Thus, we predict that Janus Te2Se could be a promising candidate for SO2 and NOx sensors with high selectivity and sensitivity. Moreover, the effect of strain on the gas/substrate adsorption systems was also studied, implying that the strained Janus Te2Se monolayer could enhance the sensitivity and selectivity to SO2 and NO2. The adsorbed SO2 and NO2 on Janus Te2Se could escape by releasing the applied strain, which indicates that the capture process is reversible. Our study widens the application of Janus Te2Se not only as piezoelectric materials, but also as a potential gas sensor or capturer of SO2 and NOx with high sensitivity and selectivity.

A transcriptomic study of selenium against liver injury induced by beta-cypermethrin in mice by RNA-seq.

Evidence from biochemical liver function index and histopathology analysis suggested that selenium could effectively repair the liver injury caused by beta-cypermethrin (ß-CYP). However, the molecular mechanism of selenium against liver injury induced by ß-CYP remains unclear. In the present study, dynamic changes in gene expression profiles before and after the treatment of Na2SeO3 in liver injury mice were analyzed by using RNA sequencing. As a result, several essential genes and pathways were identified to be significantly associated with this process. In particular, ten genes including Cyp2j11, Cyp2b10, Cyp3a13, Dhrs9, Socs2, Stat4, Gm13305, Cyp3a44, Retsat, and Cyp26b1 were significantly enriched in the functional categories related to retinol metabolism, linoleic acid metabolism, and Jak-STAT signaling pathway. Among them, the expression patterns of nine genes were validated by qRT-PCR, except for Cyp3a44. Furthermore, we have constructed the associated regulatory network based on the identified targets revealed by high throughput screening. Our study may provide insight into the molecular mechanism underlying the protective effect of selenium against liver injury induced by ß-CYP in mammals.

High-performance humidity sensor using Schottky-contacted SnS nanoflakes for noncontact healthcare monitoring.

Humidity sensors based on flexible sensitive nanomaterials are very attractive in noncontact healthcare monitoring. However, the existing humidity sensors have some shortcomings such as limited sensitivity, narrow relative humidity (RH) range, and a complex process. Herein, we show that a tin sulphide (SnS) nanoflakes-based sensor presents high humidity sensing behaviour both in rigid and flexible substrate. The sensing mechanism based on the Schottky nature of a SnS-metal contact endows the as-fabricated sensor with a high response of 2491000% towards a wide RH range from 3% RH to 99% RH. The response and recovery time of the sensor are 6 s and 4 s, respectively. Besides, the flexible SnS nanoflakes-based humidity sensor with a polyimide substrate can be well attached to the skin and exhibits stable humidity sensing performance in the natural flat state and under bending loading. Moreover, the first-principles analysis is performed to prove the high specificity of SnS to the moisture (H2O) in the air. Benefiting from its promising advantages, we explore some application of the SnS nanoflakes-based sensors in detection of breathing patterns and non-contact finger tips sensing behaviour. The sensor can monitor the respiration pattern of a human being accurately, and recognize the movement of the fingertip speedily. This novel humidity sensor shows great promising application in physiological and physical monitoring, portable diagnosis system, and noncontact interface localization.

An investigation of the positive effects of doping an Al atom on the adsorption of CO2 on BN nanosheets: a DFT study.

Nowadays, climate problems caused by greenhouse gases are becoming more and more serious. Motivated by reducing carbon dioxide emissions from fossil fuel power generation, scientists are devoting themselves to developing novel materials or technologies for capturing carbon dioxide. Nanostructure materials, which show great potential for this application, have come to the attention of scientists. Herein, the effects of doping an aluminum atom (replacing one boron atom by one aluminum one) on the adsorption of carbon dioxide on boron nitride nanosheets are theoretically investigated through computational analysis based on density functional theory. The results show that the binding between oxygen and aluminum atoms, which comes from classical Lewis base (CO2)-Lewis acid (Al) interactions, can provide a considerable gain to the mutual effect between the carbon dioxide molecule and the doped substrate. Compared with pristine boron nitride nanosheets, the adsorption energy value of the carbon dioxide molecule is markedly increased to 0.4784 eV (about 2.5-fold) after the doping process, which is in the range of the ideal adsorption energy of 0.415-0.829 eV. More importantly, the essence of physisorption signifies that carbon dioxide can be released by means of specific physical desorption, and, sequentially, this is more conducive for achieving reversible adsorption.

Tunable electronic and optical properties of the WS2/IGZO heterostructure via an external electric field and strain: a theoretical study.

In this study, the structural, electronic and optical properties of a tungsten disulfide (WS2) hybrid with indium-gallium-zinc-oxide (IGZO) heterostructures were investigated based on density functional theory (DFT) calculations. According to the results of binding energy, charge density difference and electron localization function of heterostructures, we found that the WS2 and IGZO monolayers were bound to each other via non-covalent interactions with large binding energy. The calculated results illustrate that the AAii stacking pattern has an indirect band gap of 1.643 eV, while AAi and AB stacking patterns have maximum direct-gaps of 1.102 eV and 1.234 eV, respectively. Under an external E-field and mechanical strain, the response of the energy gap of the WS2/IGZO heterostructure monotonically decreased over a wide range, even with a semiconductor-metal transition. In addition, we investigated the optical properties of the heterostructure and found that it exhibits a much broad spectral responsivity (from visible light to deep UV light) and a more pronounced optical absorption than WS2 and IGZO monolayers. Moreover, the tensile strain could weaken the photoresponse of the heterostructure to the UV light and enhance the response for the visible light; under compressive strain, the heterostructure showed a strong absorption peak in the UV light. Meanwhile, a red-shift was observed under an external strain. All these unique and tunable properties indicate that the WS2/IGZO heterostructure is a good candidate for nanoelectronic and photoelectronic devices, such as field-effect transistors, flexible sensors, photodetectors and photonic devices.

Hybrid Chloroantimonates(III): Thermally Induced Triple-Mode Reversible Luminescent Switching and Laser-Printable Rewritable Luminescent Paper.

Two hybrid chloroantimonates(III), [Bzmim]3 SbCl6 (1, Bzmim=1-benzyl-3-methylimidazolium, Tm1 =410 K) and [Bzmim]2 SbCl5 (2, Tm2 =348 K) are presented. 1 exhibits green emission (quantum efficiency of 87.5 %); 2 exhibits blue and red emissions under the irradiation of 310 and 396 nm light, respectively. Using different cooling methods, crystalline 1 and IL@2 (IL=ionic liquid of [Bzmim]Cl) could be generated from the molten 1. Reversible structural and PL transformation triggered by moisture or heat was observed between 1 and IL@2. Such PL switching, combined with the crystallization-induced PL properties of 1 and 2, resulted in the firstly reported triple-mode reversible PL switching, that is, on-off (T>Tm1 ), color switching (T

Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study.

Blue phosphorene (Blue-p), an allotrope of black phosphorene, has attracted extensive interest due to its hexagonal crystal with a flat arranged layer of phosphorus atoms. However, the indirect band gap of Blue-p greatly hinders its applications in optoelectronics. By stacking both boron phosphide (BP) and the organic molecule 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) with Blue-p, we construct BP/Blue-p and F4TCNQ/Blue-p heterostructures. We reveal that the BP/Blue-p heterostructure possesses a direct band gap of 0.605 eV and is tunable via in-plane strain and an external electric field. Moreover, it also has remarkable optical absorption in the UV region and enhanced transport properties. Furthermore, by doping with F4TCNQ, the F4TCNQ/Blue-p heterojunction displays type-II semiconducting properties with a flat valence band and Van Hove singularities at the Fermi level, which can be used to achieve extremely low in-band tunneling, yielding low static power dissipation and large drive currents in the ON regime of transistors. Due to the superior electronic, optical and transport properties, Blue-p-based heterostructures are promising candidates for electronic and optical device applications.

One-Pot Hydrothermal Synthesis of Carbon Dots with Efficient Up- and Down-Converted Photoluminescence for the Sensitive Detection of Morin in a Dual-Readout Assay.

Blue luminescent carbon dots (CDs) with a high photoluminescence (PL) quantum yield (48.3 ± 5.3%) were prepared by the one-pot hydrothermal reaction of citric acid with poly(ethylenimine) (PEI). The CDs display bright PL, narrow emission spectra, pH-dependent PL intensity, high photostability, and up-converted luminescence. The CDs exhibit a quenching of both down- and up-conversion PL in the presence of morin and thus serve as useful probes for morin detection. Both down- and up-conversion measurements allow the quantification of concentrations from 0 to 300 µmol/L with a detection limit of 0.6 µmol/L, and this dual-mode detection increases the reliability of the measurement. The proposed method of determination is simple, sensitive, and cost-effective, with potential applications in clinical and biochemical assays.

DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene.

The sensing performances of pristine and X-doped phosphorene substrates (X = Al, Si, and S atoms) toward the adsorption of the toxic gases HCN and HNC were systematically investigated by first-principles simulations. The numerical results show that the pristine phosphorene is sensitive to HCN and HNC molecules with moderate adsorption energy, excellent charge transfer, high sensitivity and selectivity, implying its potential applications as excellent HCN and HNC sensors. In addition, the Al-doped phosphorene exhibits extremely high reactive activity toward HCN and HNC gases; thus, it has potential for use as a metal-free catalyst for activating or catalyzing HCN or HNC adsorbates. Moreover, the transport properties, i.e., current-voltage (I-V) characteristics, were calculated by the non-equilibrium Green's function (NEGF) method within the framework of the density functional theory (DFT). The obtained results reveal that the adsorbed HCN or HNC gas molecules have a remarkable impact on the electronic conductivity of phosphorene, and the zigzag direction of phosphorene is more sensitive to gas molecules than the armchair direction. The combination of the high sensitivity, superior selectivity, and moderate adsorption energy of pristine phosphorene toward HCN or HNC gas molecules adsorption, makes phosphorene an excellent candidate for HCN and HNC sensors.

Preparation of magnetic molecularly imprinted polymers for the rapid and selective separation and enrichment of perfluorooctane sulfonate.

As a persistent organic pollutant, perfluorooctane sulfonate has drawn a great worldwide attention. In this contribution, a novel material of magnetic molecularly imprinted polymers, based on perfluorooctane sulfonate, as a template, molecule was prepared. The magnetic molecularly imprinted polymers were characterized by transmission electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, and vibrating sample magnetometry. The adsorption isotherm was measured, and adsorption kinetic tests were conducted. The adsorbents possess high recognition ability (2.460 mg/g) and short adsorption equilibration time (60 min). Besides, they show good specificity and good reusability with the adsorption capacities of adsorbent toward perfluorooctane sulfonate decreasing less than 3% after five adsorption-desorption cycles. The magnetic molecularly imprinted polymers were used successfully in the separation and enrichment of perfluorooctane sulfonate in real water sample and exhibited good prospects in environmental treatment and monitoring.

High Sensitive and Selective Detection of PFOS with Resonance Light Scattering Technology Based on the Interaction with Victoria Blue B.

This report presents a simple, sensitive and selective victoria blue B (VBB)-based resonance light scattering (RLS) assay of perfluorooctane sulfonate (PFOS). In pH 6.0 KH2PO4-NaOH buffer solution, VBB can be protonated and reacts with PFOS through electrostatic interactions to produce ionic-association complexes. Simultaneously, the interaction leads to enhanced resonance light scattering intensities greatly, which are characterized with a peak at 277 nm. It is found that the enhanced RLS intensity is proportional to the concentration of PFOS in a range of 0.05 to 4.0 µmol·L-1. The limit of detection is 5.0 nmol·L-1. While, under the optimal experimental conditions, almost no change of the resonance light scattering intensity was observed between VBB and perfluorooctane acid (PFOA) which is one kind of representative perfluorinated compounds (PFCs). The excellent selectivity of PFOS could be due to the hydrophobicity of PFOS higher than PFOA. It is worth noting that the proposed method is capable of differentiating PFOS and some other PFCs. UV/Vis absorption spectrum and scanning electron microscope (SEM) image both were investigated to further validate the reaction mechanism. The interference of coexisting foreign substances and the optimum tests of reaction conditions, including pH value, reaction time, experimental temperature and ionic strength, were also investigated. This method has been successfully applied to the determination of PFOS in environmental water samples with RSD ≤1.74%. The experimental process as followed: In 2 mL colorimetric tube, 200 µL pH 6.0 KH2PO4-NaOH buffer solution, followed by adding 600 µL 20 µmol·L-1 VBB solution, swirl evenly, then add the right amount of PFOS solution. After vortex mixing with ultrapure water volume to 2 mL, swirl to mix, stand for 10 min at room temperature. Then the mixture was transferred for RLS measurements and absorption measurement.

High-yield production of canine parvovirus virus-like particles in a baculovirus expression system.

An optimized VP2 gene from the current prevalent CPV strain (new CPV-2a) in China was expressed in a baculovirus expression system. It was found that the VP2 proteins assembled into virus-like particles (VLPs) with antigenic properties similar to those of natural CPV and with an especially high hemagglutination (HA) titer (1:2(20)). Dogs intramuscularly or orally immunized with VLPs produced antibodies against CPV with >1:80 hemagglutination inhibition (HI) units for at least 3 months. The CPV VLPs could be considered for use as a vaccine against CPV or as a platform for research on chimeric VLP vaccines against other diseases.

Two-dimensional GeS with tunable electronic properties via external electric field and strain.

Experimentally, GeS nanosheets have been successfully synthesized using vapor deposition processes and the one-pot strategy. Quite recently, GeS monolayer, the isoelectronic counterpart of phosphorene, has attracted much attention due to promising properties. By means of comprehensive first-principles calculations, we studied the stability and electronic properties of GeS monolayer. Especially, electric field and in-plane strain were used to tailor its electronic band gap. Upon applying electric field, the band gap of GeS monolayer greatly reduces and a semiconductor-metal transition happens under the application of a certain external electric field. Our calculations reveal that the band gaps of GeS monolayer are rather sensitive to the external electric field. On the other hand, for GeS under external strain, quite interestingly, we found that the band gap presents an approximately linear increase not only under compression strain but also under tensile strain from -10% to 10%. For biaxial compressive and tensile strains, the band gap follows the same trend as that of the uniaxial in the zigzag x direction. The present results provide a simple and effective route to tune the electronic properties of GeS monolayer over a wide range and also facilitate the design of GeS-based two-dimensional devices.

Electronic structure and optical properties of graphene/stanene heterobilayer.

The structural, electronic and optical properties of the graphene hybrid with stanene, the tin counterpart of graphene, are investigated by means of density functional calculation with the observation of band gap opening and enhanced visible light response. The lattice mismatch between graphene and stanene is taken into consideration and several stacking methods for model construction are proposed to study the possible effects. The Dirac feature can be observed in this bilayer system with relatively stronger interlayer interaction than weak van der Waals forces, which is ascribed to the unsaturated p orbital of stanene. Despite the mutual semi-metal nature of graphene and stanene, it is significant to note a band gap opening and the electrical neutrality of the bilayer. The combination of high carrier mobility of graphene and the excellent spin Hall effect of stanene is expected to coexist in the bilayer structure. In addition, we found that the stanene monolayer has a relatively lower work function than graphene and more importantly, it exhibits more pronounced optical absorption than graphene. The results indicate that a graphene/stanene heterobilayer will facilitate the performance of stanene related spintronic devices and is therefore a good candidate for photoelectronic devices.

Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control.

Using density functional theory calculations with van der Waals correction, we show that the electronic properties (band gap and carrier mobility) and work functions of graphane/fully hydrogenated hexagonal boron nitride (G/fHBN) heterobilayers can be favorably tuned via heteronuclear dihydrogen bonding (C-HH-B and C-HH-N) and an external electric field. Our results reveal that G/fHBN heterobilayers have different direct band gaps of ∼1.2 eV and ∼3.5 eV for C-HH-B and C-HH-N bonds, respectively. In particular, these band gaps can be effectively modulated by altering the direction and strength of the external electric field (E-field), and correspondingly exhibit a semiconductor-metal transition. The conformation and stability of G/fHBN heterobilayers show a strong dependence on the heteronuclear dihydrogen bonding. Fantastically, these bonds are stable enough under a considerable external E-field as compared with other van der Waals (vdW) 2D layered materials. The mobilities of G/fHBN heterobilayers we predicted are hole-dominated, reasonably high (improvable up to 200 cm(2) V(-1) s(-1)), and extremely isotropic. We also demonstrate that the work function of G/fHBN heterobilayers is very sensitive to the external E-field and is extremely low. These findings make G/fHBN heterobilayers very promising materials for field-effect transistors and light-emitting devices, and inspire more efforts in the development of 2D material systems using weak interlayer interactions and electric field control.

Effect of multilayer structure, stacking order and external electric field on the electrical properties of few-layer boron-phosphide.

Development of nanoelectronics requires two-dimensional (2D) systems with both direct-bandgap and tunable electronic properties as they act in response to the external electric field (E-field). Here, we present a detailed theoretical investigation to predict the effect of atomic structure, stacking order and external electric field on the electrical properties of few-layer boron-phosphide (BP). We demonstrate that the splitting of bands and bandgap of BP depends on the number of layers and the stacking order. The values for the bandgap show a monotonically decreasing relationship with increasing layer number. We also show that AB-stacking BP has a direct-bandgap, while ABA-stacking BP has an indirect-bandgap when the number of layers n > 2. In addition, for a bilayer and a trilayer, the bandgap increases (decreases) as the electric field increases along the positive direction of the external electric field (E-field) (negative direction). In the case of four-layer BP, the bandgap exhibits a nonlinearly decreasing behavior as the increase in the electric field is independent of the electric field direction. The tunable mechanism of the bandgap can be attributed to a giant Stark effect. Interestingly, the investigation also shows that a semiconductor-to-metal transition may occur for the four-layer case or more layers beyond the critical electric field. Our findings may inspire more efforts in fabricating new nanoelectronics devices based on few-layer BP.

Sorption and Diffusion of Water Vapor and Carbon Dioxide in Sulfonated Polyaniline as Chemical Sensing Materials.

A hybrid quantum mechanics (QM)/molecular dynamics (MD) simulation is performed to investigate the effect of an ionizable group (-SO3(-)Na⁺) on polyaniline as gas sensing materials. Polymers considered for this work include emeraldine base of polyaniline (EB-PANI) and its derivatives (Na-SPANI (I), (II) and (III)) whose rings are partly monosubstituted by -SO3(-)Na⁺. The hybrid simulation results show that the adsorption energy, Mulliken charge and band gap of analytes (CO2 and H2O) in polyaniline are relatively sensitive to the position and the amounts of -SO3(-)Na⁺, and these parameters would affect the sensitivity of Na-SPANI/EB-PANI towards CO2. The sensitivity of Na-SPANI (III)/EB-PANI towards CO2 can be greatly improved by two orders of magnitude, which is in agreement with the experimental study. In addition, we also demonstrate that introducing -SO3(-)Na⁺ groups at the rings can notably affect the gas transport properties of polyaniline. Comparative studies indicate that the effect of ionizable group on polyaniline as gas sensing materials for the polar gas molecule (H2O) is more significant than that for the nonpolar gas molecule (CO2). These findings contribute in the functionalization-induced variations of the material properties of polyaniline for CO2 sensing and the design of new polyaniline with desired sensing properties.