Water and hydrogen sulfide dimers have been studied with several different density functional theory (DFT) methods using a 6-311 + + G(d, p) basis set. Geometries, energies, and QTAIM parameters were computed for different functionals and the values were compared with other ab initio and experimental results available in the literature.
Among the numerous metal oxide semiconductors, zinc oxide (ZnO) is one of the most widely used materials in various fields due to its non-toxic nature, tunable electric and optical properties, and good thermal and chemical stability. This research aims to study the tuning of optical, electrical, and surface properties of ZnO film treated with dielectric barrier discharge (DBD) plasma produced at atmospheric pressure. The result revealed a significant decrease in its optical band gap, but there was an increase in conductivity. The results of contact angle measurement clearly showed the change of surface nature from hydrophobic to hydrophilic for DBD-treated ZnO film.
In recent times, the research on ZnO is growing tremendously, because of its potential use in many applications such as optical devices, dye sensitized solar cell (DSSC), gas sensors and biomedical. ZnO thin films of various thicknesses were prepared by the spin coating method using the zinc acetate precursor with diethanolamine and ethanol. The structural and optical characterizations of as-prepared ZnO films carried out using XRD and UV-Vis spectrophotometer, respectively. The XRD results showed polycrystalline wurtzite structure of ZnO. The average crystallite size of ZnO as calculated using Debye Scherrer’s formula was 26 nm. The optical band gap of ZnO was found to decrease with film thickness. The dye extracted from the leaves of Tectona Grandis (Sagun) which possesses a high and wide absorbance was used in this experiment. The study on the effect of acid treatment on ZnO films in dye loading showed enhanced absorbance in acid treated ZnO as compared to untreated ZnO.
Over the past few decades, nanomaterials of metal oxide such as zinc oxide (ZnO) have been significantly researched for sensing various toxic gases like ethanol, acetone and ammonia. The sensing performance of semiconducting materials depends primarily on their surface structure and the interaction behavior with target gas molecules. The surface quality of ZnO is highly influenced by deposition methods. Although several ZnO surfaces have been rigorously studied for detecting gas leakages, it still possesses drawbacks such as high operating temperature, slow response and recovery times. Henceforth, this investigation was carried out to resolve these issues in the fabrication of future ZnO-based gas sensors. In this work, we report the major findings of the ZnO-based nanoparticle film gas sensor prepared by a doctor blade method to gain insight towards detecting various concentrations of acetone gas at different temperatures. The XRD and FTIR results confirmed the phase purity of ZnO. The results showed the highest response ratio of 25.697 0.012 at 285 oC with an exposure of 800 ppm of acetone along with the quick response and recovery times of 39 sec and 79 sec, respectively. This operating temperature was found to be lower than the reported value for a similar system than that prepared via different methods.
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