Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

Abstract

In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules (ID1–ID7) are designed computationally by modifying the parent molecule (IDR). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelectronic properties of ID1–ID7 and IDR. In light of these results, all newly designed molecules, except ID5 have shown a bathochromic shift in their highest absorbance (λ_max). ID1–ID4, ID6 and ID7 molecules have smaller band gap (E_gap) and excitation energy (E_x). IP of ID5 is the smallest and EA of ID1 is the largest among all others. Compared to the parent molecule, ID1–ID3 have increased electron mobility, with ID1 being the most improved in hole mobility. ID4 had the best light harvesting efficiency in this investigation, due to its strongest oscillator. The acceptor molecules' open-circuit voltages (V_OC) were computed after being linked to the PTB7-Th donor molecule. Fill factor (FF) and normalized V_OC of ID1–ID7 were calculated and compared to the parent molecule. Based on the outcomes of this study, the modified acceptors may be further scrutinised for empirical usage in the production of organic solar cells with enhanced photovoltaic capabilities.