Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications

Here, we computed the Y1-Y4 acceptors by end-capped alterations on reference R to optimize photophysical, optoelectronic, and photovoltaic properties. Herefore, certain properties such as the orientation of FMO’s, excitation and binding energy, open-circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also observed and associated with the reference. The Y1 and Y4 calculated molecular structures showed a high red-shifting while Y2 and Y3 slightly blue-shifting, very fine excitation energies and high charge mobilities. All these molecules (Y1-Y4) and the reference Rdisplay band-gaps as small as 1.5–2.5 eV, and considerable charge-shifting potential. This theoretical system shows that end-capped acceptors alteration is quite remarkable to establish desired optoelectronic properties. [Display omitted] •Efficient electron acceptor materials (Y1-Y4) have been designed to produce highly efficient solar cell devices.•The structural–property relationship, photovoltaic and opto-electronic properties of designed molecules were investigated and compared with reference R.•All designed molecules displayed remarkable binding energy values, fine excitation energies, better open-circuit voltage, and high charge mobilities than R.•All designed molecules show that end-capped acceptors alteration is remarkable to establish desired optoelectronic properties. Non-fullerene organic solar cells (OSCs) deliver the highest efficiency gains overall in reported literature. Efforts are being made to refine efficacies and stabilities of organic solar cells through the designing of acceptor molecules that contain powerful electron-withdrawing groups. Here, we computed four acceptors (Y1-Y4) by end-capped alterations on reference R and optimize photophysical, optoelectronic and photovoltaic properties. Therefore, certain properties such as orientation of FMO’s, excitation and binding energy, open-circuit voltage (Voc), transition density matrix and reorganizational energy of hole and electron are observed in comparison with reference. The calculated molecular structures of Y1 and Y4 show a high red-shift, while that of Y2 and Y3 display slightly blue-shift, along with very fine excitation energies and high charge mobilities. All these molecules (Y1-Y4) and the reference R presents band-gaps as small as 1.5–2.5 eV, and considerable charge transfer potential. This theoretical system shows that end-capped acceptors alteration is quite remarkable t