Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristics.

Engineering electronic organic donor materials are one of the most critical steps in producing bulk-heterojunction solar cells (BHJ) with good photovoltaic properties. Compared to standard donor materials, electron donors derived from thiophene have made significant progress as they can be better suited for optoelectronics and are cheaper and more stable. Therefore, the use of new thiophene derivatives (M1-M4) as donor molecules in BHJs has been the subject of this extensive theoretical analysis. Density functional theory (DFT) and time-dependent DFT (TD-DFT) computations have been used to investigate the boundary molecular orbital (FMO) analysis, the density of states analysis, electron and hole reorganization energy, molecular electrostatic potential, global reactivity parameters, and photovoltaic properties. The effects of end-donor modifications on the photovoltaic and electronic characteristics of the new molecules (M1-M4) are investigated. According to the results, the molecules have good optical properties, a small band gap, a perfect open-circuit voltage, and a good alignment energy level between the designated donor molecules and the acceptor phenyl-C-butyric acid methyl ester (PCBM). These results suggest that further research in this area could enhance the efficacy of organic solar cells.