Abstract
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•Five non-fullerene acceptors namely BTZM1, BTZM2, BTZM3, BTZM4 and BTZM5 have been designed.•Strong intramolecular non-covalent interactions (INCIs) in acceptors affected the morphology, planarity, and photovoltaic performance.•Molecules with planar configuration and strong NCIs revealed reduced bandgap (Eg) as well as higher absorption maximum.
A new strategy of implementing intramolecular noncovalent interactions (INCIs) has been adopted to design readily synthesizable acceptors for enhancing power conversion efficiency (PCE) and interfacial modifications of organic solar cells (OSCs). Computational approaches like density functional theory (DFT) have contributed to enterprise and analyze in what manner distinct chromophore components interact to produce optical transitions as well as orbital energy levels. This research focuses on a thorough and general overview of five designed conjugated molecular systems (BTZM1-BTZM5) possessing non-covalent conformational locking as well as evaluations using DFT. After incorporating INCIs (SO, SN, and S-F) into structured backbones, the resultant acceptor materials (BTZM1-BTZM5) showed tunable energy levels, reduced band gaps, enhanced absorption maximum, minimum binding energy, improved dipole moments and charge mobilities. Upon coupling BTZM5 acceptor with P3HT donor the blended film created a uniform surface and tighter π-π stacking ensuing VOC of 2.20 eV. Various computational analysis of molecules has been conducted to further confirm the nature of interactions such as TDM, DOS, FMOs, and RDG. Thus, the occurrence of many INCIs to closely lock the conformation of organic π-conjugated molecules is essential to improve the effectiveness of OSCs.