New Molecules Based On Thiophene and Oxathiazole for Organic Solar Cells Application.

In this work, computational study on the geometries and electronic properties of structures composed of a thiophene unit, an 1, 3, 4-oxadiazole unit and four different arylamine .The geometries, electronic properties, absorption and emission spectra of these studied compounds are studied by using density functional theory (DFT) and time-dependent density functional theory (TD/DFT) with the aim to evidence the relationship between molecular structure and optoelectronic properties. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO, Gap energy and Voc (open circuit voltage) of the studied compounds have been calculated and reported. These properties suggest these materials as a good candidate for organic solar cells