Abstract
In this study, the structural, optical and electronic properties of a conjugated A-D-A compound based on indandione and benzobitiophene, which is widely used in the production of organic solar cells, were theoretically calculated using different functionals of the Density Functional Theory (DFT) method. For this purpose, different parameters such as frontier molecular orbital (FMO), which is called the highest occupied molecular orbital HOMO and the lowest unoccupied molecular orbital LUMO, energy gap Egap (HOMO-LUMO), the density of states (DOS), the absorption maximum λmax, excitation energy Eex and transition density matrix (TDM) were calculated. In addition, reduced density gradient (RDG) and open circuit voltages VOC were simulated to evaluate hole-electron localization. According to the results obtained from this study, the investigated compound exhibits significant visual absorption and interesting electron transport properties due to its hard-flat structures. The open circuit voltage (VOC) of compounds with BTPF acceptors is 1.45 V. This study has shown that BTPF compound has great potential for integration into solar cells as an electron donor material and has provided evidence that the investigated material may be a potential photovoltaic material candidate.
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