Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour.

Eight molecular structures (BT-A1 to BT-A8) with high-performance non-fullerene acceptor (NFA) were selected for organic solar cells (OSCs) and non-linear optical (NLO) applications. Their electronic, photovoltaic (PV) and optoelectronic properties were tuned by adding powerful electron-withdrawing groups to the acceptor (A) of the D-π-A-π-D structure. Using time-dependent density functional theory (TD-DFT) techniques, based on the laws of quantum chemical calculations, the absorption spectra, stability of the highest and lowest-energy molecular orbitals (HOMO/LUMOs), electron density, intramolecular charge transfer (ICT), transition density matrix (TDM), were examined. The binding energy (Eb ) and density of states (DOS) were probed to realize the optoelectronic analysis of the structures BT-A1 to BT-A8. Noncovalent interactions (NCIs) based on a reduced density gradient (RDG) were used to describe the nature and strength of D-A interactions in the molecules BT-A1 to BT-A8. The new refined molecules BT-A1 to BT-A8 exhibited strong absorbance bands between 408-721 nm and high electron transfer contribution (ETC) ranges between 87-96 %, along with the smallest excitation energies (Ex ) between 1.71-3.55 eV in the solvent dichloromethane. Dipolar moment strengths ranging from 0.38 to 4.72 Debye in both the excited and ground states have determined with good solubility properties of BT-A1 to BT-A8 in polar solvent. Highly effective charge mobilities and prevention of charge recombination have been demonstrated by the electron (0.18-0.41 eV) and hole RE values (0.13-0.89 eV) for the new compounds. Power conversion efficiencies (PCE) of BT-A1 to BT-A8 were nearly the same because of better outcomes compared to the molecules in the BT. Compared to poly[4.8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b: 4,5-b']dithiophene-2,6- diyl-alt-(4-2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene-)-2-carboxylate-2-6-diyl)] (PTB7-Th), the open circuit voltages (Voc ) of compounds BT-A1 to BT-A8 were ranged from 1.52 to 2.13 eV. The polarizability (α) and hyperpolarizability (β) of the molecules BT-A1 to BT-A8 were used to determine the non-linear optical (NLO) properties. The results showed that BT-A2, BT-A6 and BT-A7 have good NLO activity. This computational analysis demonstrates the superiority of the molecules with NFA. Hence the compounds are advised for the use in production of high-performance OSCs and NLO activity.