Molecular Design, Geometry Structures and Stability for Pyrrole Substitutes, DFT study as Organic Solar cell system (One Anchoring System)


The theoretical electron properties of Pyrrole Substitutes ( S1, S2, S3, and S4 ) were carried out by using quantum chemical calculations. The optimized structures were obtained by the Density Functional Theory DFT/B3LYP level of theory using the basis set DVZ(d). The optimized structures of compounds have the global minimum energy. It was found that the dipole moment of compound (S2) have high values compared with the Compounds (S1,S3,S4). Global descriptors such as the MO energies of HOMO, LUMO levels and ΔE, were determined and used to identify the differences in the stability and reactivity of compounds. In general, the calculated values lead to the conclusion that on the one hand the stability of the compounds are S4> S3> S2> S1. On the other hand, the theoretical study of novel acceptor-donor organic materials based on these compounds has been investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; HOMO, LUMO and energy gap. The structural and electronic study as shown in this paper in hand for these compounds could help to design more efficient functional photovoltaic organic materials. the adsorption energy between the compounds and the TiO2 surface was studied. The most suitable adsorption configurations high value of adsorption energy was compound S2.