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Here we present a detailed ab initio study of two experimentally synthesized bismuth niobate BiNbO4 (BNO) polymorphs within the framework of density functional theory (DFT).

Al-doped ZnO (AZO) thin films are deposited on glass substrate by sol-gel spin coating using zinc acetate dihydrate as a precursor with different molar concentrations varying from 0.35 to 0.75 mol/L. To investigate the structural, electrical, optical and morphological properties of AZO films, XRD, four-point probes, HE measurement, UV-Vis spectrometry and SEM with EDX are used. Thickness of the thin film is measured by a surface profilometer. The structural characteristics show a hexagonal wurtzite structure with a (002)-preferred orientation. Optical study reveals that transmittance is very high (up to 90%) within the visible region and optical band gap, E g varies from 3.25 to 3.29 eV with Zn concentration. The carrier concentration increases and resistivity decreases with the increase in Zn concentration. Thin films fabricated with 0.75 mol/L of Zn concentration exhibit the best electrical property. SEM study shows non-uniform surface of the films where EDX confirms the formation of AZO. The results revealed by this study prompt a high interest to use AZO as transparent conductive oxide for advanced applications such as displays, solar cells and optoelectronic devices.

The ZnS thin films have been deposited by radio frequency magnetron sputtering at room temperature. Post-deposition rapid thermal annealing treatment was done for the films deposited at different powers ranging from 70 to 100 W. One peak is observed for as-deposited and annealed thin films at around 28.48° corresponding to the (111) reflection plane indicating a zincblende structure. The overall intensity of the peaks and the FWHM values of as-deposited films increased after annealing corresponding to the increase in crystallinity. The optical energy bandgap is found in the range of 3.24-3.32 eV. With increasing annealing temperature, the decrease in the Urbach energy values indicating a decrease in localized states which is in good agreement with the XRD results where the crystallinity increased. The surface morphology of the films seems to be composed of Nano-granules with a compact arrangement. Apparently, the grain size increases in the deposited films as annealing temperature increases. The compositional ratio attained close to the stoichiometric ratio of 1:1 after annealing. From the Hall effect measurement, the carrier concentration and mobility are found to increase after annealing. The high carrier concentration and mobility also comply with structural and optical analysis. Best results are found for the film annealed at 400 °C deposited at 90 W.