First-principles study on α/ß/γ-FeB6 monolayers as potential gas sensor for H2S and SO2.

CONTEXT: The adsorptions of toxic gases SO2 and H2S on 2D α/ß/γ-FeB6 monolayer were investigated using density functional theory calculations. To analyze the interaction between gas molecule H2S/SO2 and α/ß/γ-FeB6 monolayer, we calculated adsorption energy, adsorption distance, Mullikan charge, charge density difference, band structure, the density of states, work function, and theoretical recovery time. The adsorption energies show that H2S/SO2 is chemisorbed on α/ß-FeB6 while H2S/SO2 is physiosorbed on γ-FeB6 monolayer. As a result, γ-FeB6 has a short recovery time for H2S (5.71×10-8 s)/SO2 (1.94×10-5 s) due to modest adsorption. Therefore, γ-FeB6 may be a promising candidate for reusable H2S/SO2 sensors at room temperature. Although H2S is chemisorbed on α/ß-FeB6, as the working temperature rises to 500 K, the recovery time of α/ß-FeB6 for H2S can decrease to 1.13×10-1 s and 2.08×10-1 s, respectively, which are well within the detectable range. So, α/ß-FeB6 monolayer also may be a good candidate for H2S gas sensor. METHODS: Calculations were performed at GGA-PBE/DNP level using the Dmol3 module implemented in the Material Studio 2018 software package.

A Highly Stretchable Force Sensitive and Temperature Sensitive Sensor Material with the Sandwich Structure of PDMS + PDMS/GaInSn + PDMS.

Flexible conductive sensor materials have received great attention for their sensitive electrical response to external conditions and their promising applications in flexible wearable and robotic applications. In this work, a highly stretchable force sensitive and temperature sensitive sensor material with a sandwich structure was prepared from the polydimethylsiloxane (PDMS) and the liquid metal (LM) gallium-indium-tin alloy (GaInSn). The sandwich structure (PDMS + PDMS/GaInSn + PDMS) was proven to prevent the "leakage" of LM. The preparation method of the sensing material was simple and time-saving (less than 1.5 h) and can be used for industrial production. The electrical performance analysis results confirmed that the resistance (R) of the material was sensitive to the external force, such as repeated stretching, compressing, bending, and impacting. The ΔR/R changed periodically and stably with the repeated stretching, when the GaInSn/Part A ≥ 0.4, the cyclic tensile strain ≤ 50%, and the cyclic tensile rate ≤ 2.5 mm/min. The R of the sensor materials was also responsive to the temperature, such as hot air and liquid nitrogen. In conclusion, this work provides a method for preparing sensing materials with the sandwich structure, which was confirmed to be sensitive to force and temperature without leaking LM, and it produced different types of R signals under different deformations and different temperatures.

Annealing Temperature Effects on Humidity Sensor Properties for Mg0.5W0.5Fe2O4 Spinel Ferrite.

The effects of annealing temperature on the structural, physical and humidity sensing properties of stoichiometric Mg0.5W0.5Fe2O4 spinel ferrite are investigated. In order to highlight the influence of sintering temperature on the structural, magnetic and electrical properties, ferrite samples were sintered for 2 h at 850 °C, 900 °C, 950 °C, 1000 °C and 1050 °C and the physical properties and humidity influence on magnesium-tungsten ferrite materials were analyzed. X-ray diffraction investigations confirmed the formation of magnesium-tungsten ferrite in the analyzed samples. SEM micrographs revealed the influence of annealing temperature on the microstructures of the samples and provided information related to their porosity and crystallite shape and size. This material, treated at different temperatures, is used as an active element in the construction of capacitive and resistive humidity sensors, whose characteristics were also investigated in order to determine the most suitable sintering temperature.

First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene.

It is important for life safety and scientific research to design new sensing materials for detecting CO, CH4, and CO2 from the environment. We theoretically designed a new Cr-doped graphene-like hexagonal borophene (CrB6) as potential sensor material for these gases. Carrying out first-principle density-functional calculations, we calculated the adsorption energy, band structure, adsorption distance, charge transfer, charge density difference, density of states, and partial density of states of CO, CH4, and CO2 gas molecules absorbed on CrB6 monolayer. The calculated results show that the adsorption behavior of CO is different from those of CH4 and CO2. CO adsorbed on CrB6 monolayer prefers chemisorption with the adsorption energy of - 2.59 eV while CH4 and CO2 adsorbed on CrB6 monolayer prefer physisorption with the adsorption energy of - 0.72 and - 0.69 eV. As a result, the different adsorption behaviors have significant influence on the band structures and density of states of CrB6 monolayer. We hope that our results can help experimentalists synthesize better sensor materials based on hexagonal borophene.

Synthesizing Electrodes Into Electrochemical Sensor Systems.

Electrochemical sensors that can determine single/multiple analytes remain a key challenge in miniaturized analytical systems and devices. In this study, we present in situ synthesis and modification of gold nanodendrite electrodes to create an electrochemical system for the analysis of hydrogen peroxide. The sensor system consisted of the reference and counter electrodes as well as the working electrode. Electrochemical reduction of graphene oxide, ErGO, on the thin-film gold and gold nanodendrite working electrodes was used to achieve an efficient sensor interface for the adsorption of a biomimetic electrocatalytic sensor material, Mn(III) meso-tetra(N-methyl-4-pyridyl) porphyrin complex, with as high as 10-10 mol cm-2 surface coverage. The sensor system demonstrated a detection limit of 0.3 µM H2O2 in the presence of oxygen. Electrochemical determination of hydrogen peroxide in plant material in the concentration range from 0.09 to 0.4 µmol (gFW)-1 using the electrochemical sensor system was shown as well as in vivo real-time monitoring of the hydrogen peroxide dynamics as a sign of abiotic stress (intense sunlight). Results of the electrochemical determination were in good agreement with the results of biochemical analysis with the spectrophotometric detection. We anticipate that this method can be extended for the synthesis and integration of multisensor arrays in analytical microsystems and devices for the quantification and real-time in vivo monitoring of other analytes and biomarkers.

A Novel Dry Selective Isotropic Atomic Layer Etching of SiGe for Manufacturing Vertical Nanowire Array with Diameter Less than 20 nm.

Semiconductor nanowires have great application prospects in field effect transistors and sensors. In this study, the process and challenges of manufacturing vertical SiGe/Si nanowire array by using the conventional lithography and novel dry atomic layer etching technology. The final results demonstrate that vertical nanowires with a diameter less than 20 nm can be obtained. The diameter of nanowires is adjustable with an accuracy error less than 0.3 nm. This technology provides a new way for advanced 3D transistors and sensors.

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2 Mg n Q (Q = 0, ±1; n = 1-11) Clusters of Silicon-Magnesium Sensor Material.

By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si2 Mg n Q (n = 1-11; Q = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when n > 4, most stable isomers in Si2 Mg n Q (n = 1-11; Q = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si2 Mg n Q clusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge. The Si2 Mg 1 , 5 , 6 , 8 - 1 and Si2 Mg 13 , 4 , 7 , 9 , 10 + 1 clusters obviously differ to their corresponding neutral structures, which are in good agreement with the calculated values of VIP, AIP, VEA, and AEA. |VIP-VEA| values reveal that the hardness of Si2Mgn clusters decreases with the increase of magnesium atoms. The relative stabilities of neutral and charged Si2 Mg n Q (n = 1-11; Q = 0, ±1) clusters of silicon-magnesium sensor material is analyzed by calculating the average binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps. The results reveal that the Si2 Mg 3 0 , Si2 Mg 3 - 1 , and Si2 Mg 3 + 1 clusters have stronger stabilities than others. NCP and NEC analysis results show that the charges in Si2 Mg n Q (n = 1-11; Q = 0, ±1) clusters of silicon-magnesium sensor material transfer from Mg atoms to Si atoms except for Si2 Mg 1 + 1 , and strong sp hybridizations are presented in Si atoms of Si2 Mg n Q clusters. Finally, the infrared (IR) and Raman spectra of all ground state of Si2 Mg n Q (n = 1-11; Q = 0, ±1) clusters of silicon magnesium sensor material are also discussed.

Dual Sensing Performance of 1,2-Squaraine for the Colorimetric Detection of Fe3+ and Hg2+ Ions.

A simple 1,2-squaraine based chemosensor material (SQ) has been reported to show dual sensing performance for colorimetric detection of Fe3+ and Hg2+ ions. Compared to common instrumental analysis, this method could provide fast and direct detection though colorimetric changes by the naked eye. The sensor has shown excellent selectivity over the other metal ions by tuning different solvent environments. The detection limit for Fe3+ could reach to 0.538 µM, which was lower than that in the environmental agency guideline (U.S. Environmental Protection Agency, U.S. EPA) in drinking water. And for Hg2+ detection, the limit was calculated as 1.689 µM in our case. A 1:1 binding mode between SQ⁻Fe3+ and SQ⁻Hg2+ ion were evidenced by Job's plot measurement and IR analysis. The proposed different binding mechanisms were also supported by Density Function Theory (DFT) calculation. All these findings provide a unique material and a simple, facile, and low cost colorimetric method for dual metal ions analysis and have shown preliminary analytical applications in industrial water sample analysis.