Non-Fullerene acceptors (NFAs) are getting a huge attention from the researchers across the globe to develop bulk-heterojunction organic solar cells (BHJ-OSC). In contrast with fullerene counterparts, the electronic energy levels as well as their optical properties can be tuned easily which ultimately helps to further enhance the power conversion efficiency of BHJ-OSC devices. By considering this crucial phenomenon of NFAs in OSCs, here we have designed a series of new banana-shaped NFAs (BS1-BS5) by doing end-capped modifications of BDTP-4F (R). Structural-property relationship, photo-physical, and optoelectronic properties of newly designed molecules are extensively studied by using density functional theory (DFT) and time dependent-density functional theory (TD-DFT). Furthermore, some geometric parameters like frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also studied and compared with BDTP-4F (R). All of the designed materials (BS1-BS5) showed a red-shifting in absorption spectrum, higher electronic charge mobility, while, lower binding and excitation energies in-contrast to BDTP-4F. Much narrower HOMO-LUMO energy gaps (E_g= 1.89–1.98 eV) has been observed among all of the newly designed materials, suggesting their higher charge shifting behavior from HOMO to LUMO. In last, complex study of PTB7-Th/BS2 and PM6/BS2 also investigated in order to understand the charge shifting between donor and acceptor molecules. From all reported analysis, we concluded that our theoretical designed molecules are better than BDTP-4F (R), thus we recommend these molecules to experimentalist for future development of highly-efficient OSCs devices.

非富勒烯受体（NFA）在开发整体异质结有机太阳能电池（BHJ-OSC）方面引起了全球研究人员的极大关注。与富勒烯类似物相比，可以轻松地调节电子能级及其光学性质，这最终有助于进一步提高BHJ-OSC器件的功率转换效率。通过考虑OSC中NFA的这一关键现象，在这里，我们通过对BDTP-4F（R）进行封端修饰，设计了一系列新的香蕉形NFA（BS1-BS5）。。通过使用密度泛函理论（DFT）和时间依赖密度泛函理论（TD-DFT）对新设计分子的结构-性质关系，光物理和光电性质进行了广泛的研究。此外，还研究了一些几何参数，例如前沿分子轨道（FMO），激发和结合能，空穴-电子重叠，态密度，分子静电势，开路电压，跃迁密度矩阵以及电子和空穴的重组能，并且与BDTP-4F（R）相比。所有设计的材料（BS1-BS5）的吸收光谱均发生红移，电子电荷迁移率较高，而与BDTP-4F相比，其结合能和激发能更低。在所有新设计的材料中，均观察到了更窄的HOMO-LUMO能隙（E _g = 1.89–1.98 eV），这表明它们从HOMO到LUMO的电荷转移行为更高。最后，还对PTB7-Th / BS2和PM6 / BS2进行了复杂的研究，以了解供体和受体分子之间的电荷转移。从所有已报告的分析中，我们得出的结论是，我们理论上设计的分子优于BDTP-4F（R），因此，我们向实验人员推荐这些分子，以用于将来开发高效OSCs器件。