Design organic material with acceptor-π-donor configuration for high performance solar cells

• Four newly designed photosensitizers molecules were investigated by using DFT and TD-DFT. • The photovoltaic properties of model molecules were tuned by dint of π-spacers. • Investigated D-π-A scaffolds are expected to show higher light to power conversion efficiency. In order to develop efficient organic solar cells, we investigated 4 small non-fullerene novel acceptor-π-donor type molecules in this research. Prepared acceptors include a 2-cyanoacrylic acid part as the acceptor unit and a 9-Phenylcarbazole part as the donor unit (central core) which are linked through various conjugated π-linkers. DFT as well as time-dependent DFT computations was executed with the 6-311G (d,p) for scrutinizing the impact that various π-linkers have upon stability, charge transport (CT) rate as well as optoelectronic attributes. In comparison to the R molecule, various π-linkers lead to smaller LUMO-HOMO energy gaps. A 1 -A 4 molecules have shown a significant bathochromic shift compared to the R molecule. Hence, energy level analysis reveals that A 4 and A 3 could perform as appropriate non-fullerene acceptors with designed donors for functional solar cell applications. We expect the whole work to provide useful theoretical guidance to help design and reinforce optoelectronic attributes of the offered frameworks on a larger scale.