Khan Zunaira, Alathlawi Hussain J, Salem Karrar Hazim, Naqvi Syed Muhammad Kazim Abbas, Jaghdam Ines Hilali, Soliman Mohamed S, Hasanin Tamer H A, Ali Sajjad, Bhatti Haq Nawaz, Khera Rasheed Ahmad
Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan.
Department of Physical Sciences, Physics Division, College of Science, Jazan University P.O. Box. 114 Jazan 45142 Kingdom of Saudi Arabia.
RSC Adv. 2025 Aug 29;15(38):31019-31031. doi: 10.1039/d5ra04527d.
Traditional fullerene-based acceptors in organic solar cells (OSCs) suffer from limitations such as poor tunability, narrow absorption spectra, and limited morphological stability, restricting further improvements in device efficiency. To address these challenges, non-fullerene acceptors (NFAs) with tunable energy levels and broad optical absorption have gained increasing attention. In this study, seven novel phthalimide core-based donor-acceptor molecules (BPDM1-BPDM7) are computationally designed by modifying the terminal units of a reference molecule (BPDF). Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d,p) level, photovoltaic parameters such as bandgap, frontier orbital energies, absorption maxima, light harvesting efficiency (LHE), reorganization energies ( , ), dipole moments, open-circuit voltages ( ), and fill factors (FF) are systematically evaluated. The designed derivatives exhibit narrow bandgap (1.84-2.18 eV) and red-shifted absorption (681-829 nm). BPDM3 shows the lowest bandgap (1.84 eV). BPDM7 achieves the highest dipole moment (3.88 D), (1.93 V), and FF (92.96%), while BPDM4 displays the lowest and values, indicating superior charge mobility. The reduced exciton binding energies across all derivatives suggest enhanced charge separation capabilities. These results not only provide a pathway for rational NFA design but also serve as a theoretical foundation for future experimental development of high-efficiency OSCs.
有机太阳能电池（OSCs）中传统的基于富勒烯的受体存在诸如可调性差、吸收光谱窄和形态稳定性有限等局限性，限制了器件效率的进一步提高。为应对这些挑战，具有可调能级和宽光学吸收的非富勒烯受体（NFAs）受到了越来越多的关注。在本研究中，通过修饰参考分子（BPDF）的末端单元，计算设计了七种新型的基于邻苯二甲酰亚胺核心的供体-受体分子（BPDM1-BPDM7）。使用B3LYP/6-31G(d,p)水平的密度泛函理论（DFT）和含时DFT（TD-DFT）计算，系统地评估了诸如带隙、前沿轨道能量、吸收最大值、光捕获效率（LHE）、重组能（ ， ）、偶极矩、开路电压（ ）和填充因子（FF）等光伏参数。所设计的衍生物表现出窄带隙（1.84-2.18 eV）和红移吸收（681-829 nm）。BPDM3显示出最低的带隙（1.84 eV）。BPDM7实现了最高的偶极矩（3.88 D）、 （1.93 V）和FF（92.96%），而BPDM4显示出最低的 和 值，表明其具有优异的电荷迁移率。所有衍生物的激子结合能降低表明电荷分离能力增强。这些结果不仅为合理设计NFA提供了一条途径，也为未来高效OSCs的实验开发奠定了理论基础。
