© 2018 John Wiley & Sons, Ltd.Small organic molecules are promising candidates for cheaper, flexible and good-performance sources for organic solar cells (OSCs) due to their easy fabrication, low cost and slightly cheaper processing. However, the lower power conversion efficiency of OSCs is the main problem for their applications. Ferrocene structures could be the best candidates for the active layers of OSCs due to their unique properties such as thermal and chemical stability. The electrochemical, electro-optical and solar cell performances of 2,5-dicyano-3-ferrocenyl-4-ferrocenylethynylhexa-2,4-dienedinitrile (DiCN-Fc) structures were investigated. First, the electrochemical and electro-optical properties were examined for finding the highest occupied and lowest unoccupied molecular orbital values and bandgap of DiCN-Fc. The best photovoltaic performance was obtained with 7 wt% of DiCN-Fc loading, with a power conversion efficiency of about 4.27%. In the light of our investigations, ferrocenyl-substituted small organic molecules could contribute to the development of organic photovoltaic devices.