The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated by density functional theory (DFT) based on B3LYP/6-311++G** level of theory. The isomers were first calculated using kick algorithm. The most stable isomers of the B-doped molecule are presented depending on the binding energy, fragmentation energy, ionization potential, electron affinity, chemical hardness, refractive index, radial distribution function and HOMO-LUMO energy gap based on DFT. Ultraviolet-visible (UV–vis) spectra have been also researched by time-dependent (TD) DFT calculations. The value of a band gap for isomer with the lowest total energy decreases from 4.20 to 3.47 eV while the maximum peaks of the absorbance and emission increase from 292 to 324 nm and 392 to 440 nm with boron doped into 5,5′-Dibromo-2,2′-bithiophene. Obtained results reveal that the B-doped molecule has more desirable optoelectronic properties than the pure molecule.
The results of research on preparations of alloy Ni-B/B composite coatings produced by chemical reduction method on a carbon steel substrate are collected in this paper. The alloy Ni-B coatings were also investigated for comparative purposes. The produced coatings were subjected to a heat treatment process. The boron powder with the particles size below 1 µm was used as the dispersion phase. The structure of the coatings was examined by X-ray diffraction method. Boron powder particles as well as surface morphology and topography were characterized by scanning electron microscopy. The roughness test, microhardness and corrosion resistance by potentiodynamic method and surface wettability tests were carried out. Analysis of the chemical composition by the EDS method showed that the boron powder particles were evenly embedded in the entire volume of the coating. Ni-B/B composite coatings are characterized by higher hardness than alloy Ni-B coatings. As a result of heat treatment, the Ni3B phase crystallized, which increased the hardness of the coating material. The incorporation of boron powder particles and heat treatment reduce the corrosion resistance of coatings. All produced coatings exhibited hydrophobic properties.