The architectures of organic solar cells are based on two kinds of materials: electron donors (D) and electron acceptors (A), respectively. Organic compounds which possess donor-acceptor units exhibit important optical and photophysical characteristics. Donor-acceptor compounds are widely used in molecular electronics applications, and it is of interest to investigate how their properties can be manipulated and probed. The πelectronic characteristics of molecular donor (D) – acceptor (A) compounds have been attracting attention in solid state science as well as for their potential technological development in organic electronics. The DA solar cells apply the photoinduced electron transfer to separate the electron from the hole. The photo-induced electron transfer takes place from the excited state of the donor to the LUMO of the acceptor. One of the most important design considerations of TADF molecules is obtaining a small energy gap between the S1 and T1 states (∆ƐST). A molecule meets this requirement only when its lowest-energy transition has low singlet–triplet exchange energy. Current trends in the research into novel TADF emitters are mainly focused on intramolecular donoracceptor (D-A)-type molecules, as in the present case In this work, we have constructed benzophenone based butterfly compounds and investigated the structural and electronic properties theoretically at the level of Density Functional Theory (DFT). These D-π-A type compounds may be potential candidates for organic solar cell applications, organic lightemitting diodes or fluorescent organic materials.
TADF, Solar cells, OLED, DFT