Escalating demand for sustainable energy resources, because of the rapid exhaustion of conventional energy resources as well as to maintain the environmental level of carbon dioxide (CO2) to avoid its adverse effect on the climate, has led to the exploitation of photovoltaic technology manifold more than ever. In this regard organic materials have attracted great attention on account of demonstrating their potential to harvest solar energy at an affordable rate for photovoltaic technology. 2-vinyl-4,5-dicyanoimidazole (vinazene) is considered as a suitable material over the fullerenes for photovoltaic applications because of its particular chemical and physical nature. In the present study, DFT approaches are employed to provide an exposition of optoelectronic properties of vinazene molecule and molecular crystal. To gain insight into its properties, different forms of exchange correlation energy functional/potential such as LDA, GGA, BLYP, and BL3YP are used. Calculated electronic structure of vinazene molecule has been displayed via HOMO-LUMO isosurfaces, whereas electronic structure of the vinazene molecular crystal, via electronic band structure, is presented. The calculated electronic and optical properties were analyzed and compared as well. Our results endorse vinazene as a suitable material for organic photovoltaic applications.
Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3-cd:1',2',3'-lm]perylene (DIP) molecule and DIP molecular crystal. The presence of molecular interactions in DIP crystal proved its structure-dependent behaviours. The herringbone molecular arrangement of DIP crystal has influenced the electronic properties by triggering the intermolecular interactions that reduced the energy gaps between HOMO and LUMO of the crystal. Strong hybridization resulting from dense charges population near zero Fermi energy has pushed valence band maxima in the density of states of all perylene structures to higher energies. Under small energy input, charges are transferred continuously as observed in the spectra of conductivity and dielectric. The existence of strong absorption intensities are consistent with the former works and supported by the obtained polarized reflectivity and loss spectra.
In this study, different concentrations (0, 0.02, 0.04, and 0.06 wt%) of Mo doped onto La2O3 nanostructures were synthesized using a one-pot co-precipitation process. The aim was to study the ability of Mo-doped La2O3 samples to degrade toxic methylene blue dye in different pH media. The bactericidal potential of synthesized samples was also investigated. The structural properties of prepared samples were examined by XRD. The observed XRD spectrum of La2O3 showed a cubic and hexagonal structure, while no change was recorded in Mo-doped La2O3 samples. Doping with Mo improved the crystallinity of the samples. UV-Vis spectrophotometry and density functional theory calculations were used to assess the optical characteristics of Mo-La2O3. The band gap energy was reduced while the absorption spectra showed prominent peaks due to Mo doping. The HR-TEM results revealed the rod-like morphology of La2O3. The rod-like network appeared to become dense upon doping. A significant degradation of MB was confirmed with Mo; furthermore, the bactericidal activities against S. aureus and E. coli were measured as 5.05 mm and 5.45 mm inhibition zones, respectively, after doping with a high concentration (6%) of Mo.