Theoretical Approach Towards Rational Design and Characterization of Benzo[1,2-b:5-B’]dithiophene (BDT)-Based (A-D-A) Small Molecules of Relevance for High Performance Solar Cells

Abstract

Benzo[1,2-b:5-B']dithiophene (BDT)-based small molecules with acceptor-donor-acceptor (A-D-A) structure were designed based on the experimental system BDTT-S-TR (1) for use as potential donor materials for organic photovoltaic (OPV) devices. Their geometry structures, electronic properties and other key parameters related to OPVs such as absorption spectra, energetic driving forces for the 2-4/PC 70 BM heterojunctions are ~10 4 times higher than that of the 1/PC 70 BM. From these predictions, we reached our purpose to provide rational design of three novel molecules that will be more promising candidates for high-efficiency SMs OPVs materials.