Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–Á–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specific molecular modeling has been made by replacing the additional acceptor unit (A) of recently synthesized TPA-DAA-MDN molecule (R) by employing different highly efficient acceptor units in order to improve the photovoltaic performances of the molecules. A theoretical approach (DFT and TD-DFT) has been applied to investigate the photophysical, opto-electronic and photovoltaic parameters of the designed molecules (DAA1–DAA4) and compared with the reference molecule (R). The red-shifting absorption of SMDs is the most important factor for highly efficient OSCs. Our all formulated molecules showed a red shifted absorption spectrum and also exhibit near IR sensitivity. Acceptor unit modification of R molecule causes reduction in HOMO-LUMO energy gap; therefore, all designed molecules offer better opto-electronic properties as compared to R molecule. A variety of certain critical factors essential for efficient SMDs like frontier molecular orbitals (FMOs), absorption maxima, dipole moment, exciton binding energy along with transition density matrix, excitation energy, open circuit voltages and charge mobilities of (DAA1–DAA4) and R have also been investigated. Generally, low values of reorganizational energy (hole and electron) offer high charge mobility and our all designed molecules are enriched in this aspect. High open circuit voltage values, low excitation energies, large dipole moment values indicate that our designed SMDs are suitable candidates for high-efficiency OSCs. Furthermore, conceptualized molecules are superior and thus are suggested to experimentalist for out-looking future progresses of highly efficient OSCs devices.
A New Nonfullerene Acceptor with Near Infrared Absorption for High Performance Ternary-Blend Organic Solar Cells with Efficiency over 13%
