Molecular engineering of Pyran-fused acceptor-donor-acceptor-type non-fullerene acceptors for highly efficient organic solar cells-A density functional theory approach

The end-capped modification proves that it is an excellent attempt to improve the solar cells performances. Therefore, nowadays, many researchers are working to design new molecules for potential use in organic photovoltaics. Herein, we have modified new molecules (SA1-SA5) from the reference (R) for fullerene-free solar cells. These novel molecules have lower excitation energy levels that make the easier excitation in the excited state. Additionally, SA1 to SA5 molecules exhibit excellent charge mobility due to the modification of an efficient core units. Geometric and physiochemical investigations indicate that the modeled molecules are beneficial for efficient organic solar cells. The estimation of frontier molecular orbitals analysis, reorganizational energy, photovoltaic characteristics, and charge transmission calculations was done using density functional theory calculations with B3LYP/6-31G (d, p) basis set. Among all designed molecules, SA3 has emerged as the preferred choice because of its outstanding photovoltaic characteristics, which include a minimal bandgap of 2.03 eV and reorganization energy of electron and holes of 0.0095 and 0.0077 eV, correspondingly. The designed materials (SA1-SA5) displayed a high ? max values, that is, 693.54 nm (in gas) and 679.63 nm (in chloroform). This theoretical framework suggests that the required photovoltaic properties may be efficiently obtained by remodeling the new molecules.