Spirothienoquinoline-based Acceptor Molecular Systems for Organic Solar Cell Applications: DFT Investigation.

In this research, eight three-dimensional benzothiadiazole and spirothienoquinoline-based donor molecules of the A-D-A-D-A configuration were formulated by introducing new acceptor groups (A1–A4) to the terminal sites of recently synthesized potent donor molecule (tBuSAF-Th-BT-Th-tBuSAF). Frontier molecular orbital analysis, reorganization energies, the density of states analysis, transition density matrix analysis, dipole moment, open-circuit voltage, and some photophysical properties were all assessed using CAMB3LYP/LanL2DZ. The optoelectronic properties of freshly proposed compounds were compared to the reference molecule (SQR). Due to the existence of robust electron-attracting acceptor moiety, SQM3 and SQM7 had the greatest maximum absorption of all other investigated molecules, with the values of 534 and 536 nm, respectively. The maximum dipole moment, narrow bandgap (3.81 eV and 3.66 eV), and HOMO energies (− 5.92 eV, 5.95 eV) are also found in SQM3 and SQM7, respectively. The SQM3 molecule also possesses the least reorganization energy for hole mobility (0.007237 eV) than all other considered molecules. The open-circuit voltage of all the molecules considered to be donors, was calculated with respect to PC61BM and it is estimated that except SQM7 and SQM3 all other newly developed molecules have improved open-circuit voltage. The findings show that most of the designed donor molecules can perform better experimentally and should be employed for practical implementations in the future.