DFT and TD-DFT computational investigations of diphenyl polyene derivatives for optoelectronic application

In this study, seven diphenylpolyene (DPPE) derivatives have been designed with the aim of studying its application for bulk heterojunction (BHJ) solar cell. These DPPE derivatives were designed based on the extended system of conjugated pi-systems. Density functional theory has been used to study the electronic and geometric properties of DPPE derivatives. A comparative study of absorption properties has been carried out using B3LYP and CAM-B3LYP methods. The electrostatic potential plots indicated significant charge transfer characteristics for all the designed molecules. The E-gap calculated for all the molecules have shown potential application for BHJ solar cell, where best results were obtained for DPPE7 derivative containing electron-withdrawing groups at the acceptor unit. The E-gap is the lowest in this derivative and have shown the most favourable photoelectronic properties.