Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study

Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs). Herein, the first theoretical designing of a series of indacenodithiophene-based (<b>IDIC1</b>-<b>IDIC6</b>) acceptor chromophores was done by structural tailoring with various well-known acceptors from the recently synthesized <b>IDICR</b> molecule. For the selection of the best level of density functional theory (DFT), various functionals such as B3LYP, M06-2X, CAM-B3LYP, and ωB97XD with the 6-311G(d,p) basis set were used for the UV-visible analysis of <b>IDICR</b>. Consequently, UV-visible results revealed that an interesting agreement was found between experimental and DFT-based values at the B3LYP level. Therefore, quantum chemical investigations were executed at the B3LYP/6-311G(d,p) level to evaluate the photovoltaic and optoelectronic properties. Structural tailoring with various acceptors resulted in a narrowing of the energy gap (2.245-2.070 eV) with broader absorption spectra (750.919-660.544 nm). An effective transfer of charge toward lowest unoccupied molecular orbitals (LUMOs) from highest occupied molecular orbitals (HOMOs) was studied, which played a crucial role in conducting materials. Further, open circuit voltage (<i>V</i> _oc) analysis was performed with respect to HOMO _{<b>PBDB-T</b>} -LUMO_ACCEPTOR, and all of the derivatives exhibited a comparable value of voltage with that of the parent chromophore. Lower reorganization energies in titled chromophores for holes and electrons were examined, which indicated the higher rate of mobility of charges. Interestingly, all of the designed chromophores exhibited a preferable optoelectronic response compared to the reference molecule. Therefore, this computed framework demonstrates that conceptualized chromophores are preferable and might be used to build high-performance organic solar cells in the future.