Abstract
The optical and electronic properties of two conjugated organic molecules, Indigo and Alizarin, as potential organic solar cells were studied theoretically. The electronic properties, reorganization energy (lambda(h) and lambda(e)), adiabatic Ionization potential (IA), adiabatic Electron affinity (EA),HOMO, LUMO and Energy gap (Eg) were calculated using DFT. The optical properties as the maximum absorption (lambda(max)) along with oscillator strengths (f) at the excited states in vacuum and solvent were also calculated using TD-DFT. The molecules were functionalized by electronegative functional groups to understand the effect of functionalization on the optical and electronic properties. It was found that the functionalization of Indigo and Alizarin has resulted in overall conversion of the materials to better n-type molecules. The E-g for both molecules has been generally reduced upon the introduction of electronegative functional groups. This indicates the possibility of tuning organic molecules optical and electronic properties by introducing functional groups. Also, both studied molecules along with their functionalized molecules show properties that fall among organic semiconductors and thereby, can be potentially used in solar cells.