Abstract
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•By substituting the terminal acceptor moieties of reference DF-PCIC (R), five small molecules were synthesized.•Compared to the reference molecule R, all newly designed molecules have a smaller bandgap and a higher λmax.•The larger dipole moment of the newly proposed molecules could lead to increased crystallinity and better charge carrier abilities in them.•The lower excitation and reorganization energies of the newly formulated molecules illustrates their enhanced intramolecular charge transfer.•The VOC of all investigated molecules is calculated with respect to PTB7-Th donor.
In this study, five new compounds of A2-D-A1-D-A2 type were developed from DF-PCIC (R) molecule, to enhance the photo-voltaic efficiency of organic photovoltaic (OPV) devices. The density functional theory calculations of the proposed acceptors were executed using MPW1PW91 in combination with 6-31G(d,p), while its time-dependent (TD-DFT) approach was employed for the calculations of the excited-state. A wide range of geometric metrics including density of state, binding energy, electrostatic potential, dipole moment, transition density matrix, and device performance were predicted in accordance with R molecule. With the donor molecule PTB7-Th, theoretical VOC, the normalized VOC as well as the fill factor of all investigated acceptors were also calculated. The findings from these analyses showed that most of our proposed compounds (PCIC1-PCIC5) could prove themselves to be paramount candidates for enhanced opto-electronic properties in an OPV cell because of their red-shifted absorption maximum in chloroform, as well as in gas phase, narrow bandgap, lower excitation energy, higher dipole moment, and comparably lower binding energies, etc. Furthermore, the lowest electron reorganization energy (0.089880 eV) of PCIC2, and the hole reorganization energy (0.171867 eV) of PCIC1, represented their highest electron and hole mobility, respectively, amongst all. Overall, we could say that all proposed chromophores had computationally preferred metrics, indicating that they could be used in the improvement of solar cell technology in the course of time.