Now a days, non-fullerene organic compounds are considered with keen interest for the greener energy and potential photovoltaic devices. Herein, novel acceptor chromophores (DPDVD1-DPDVD4) were designed via small acceptor DPDVR compound with A₁-π-A₂-π-A₁ architecture using promising approach by redistribution of end-capped acceptor moieties. The effect of end-capped acceptor moieties on designed architecture for the photophysical, photovoltaic and electronic behavior was explored using quantum chemical study. Frontier molecular orbital (FMO) findings revealed that all the molecules (DPDVD1-DPDVD4) contained narrow band gaps. The central acceptor moiety (PzDP) was responsible for the transformation of charge in DPDVD1-DPDVD4. UV–Vis data disclosed that λ_max values of DPDVD1-DPDVD4 compounds were existed in visible region (537.36–517.05 nm). Interestingly, DPDVD2 exhibited the reduced band gap with broader absorption spectra among all chromophores might be due to the negative inductive effect (−I) of the terminal acceptors. The open circuit voltage (V_oc) analysis was performed at the interface between standard donor polymer (PTB7) and DPDVD2. The higher value (3.34 V) of V_oc was observed for DPDVD2 among reference and designed compounds. Furthermore, reorganization energy findings exploited DPDVR-DPDVD4 shown lower values of λ_e than λ_h which indicated that these chromophores were the promising candidates for electron transportation mobilities. The larger charge mobilities with greater exciton dissociation in excited state for DPDVD2 were examined, subsequently this compound showed minimum value of λ_e (0.015739 eV) among all chromophores. Detailed studies reveal that the entitled molecules can behave as efficient electron acceptor molecules in organic solar cells (OSCs) that make them interesting candidates for the development of inexpensive optoelectronic devices.

现在，非富勒烯有机化合物被认为是对绿色能源和潜在光伏器件的浓厚兴趣。在此，新型受体发色团 ( DPDVD1-DPDVD4 ) 是通过具有 A ₁ -π-A ₂ -π-A ₁结构的小受体DPDVR化合物设计的，使用有前景的方法通过重新分配封端受体部分。使用量子化学研究探索了封端受体部分对光物理、光伏和电子行为的设计结构的影响。前沿分子轨道 (FMO) 发现表明所有分子 ( DPDVD1-DPDVD4 ) 都包含窄带隙。中心受体部分（PzDP )负责DPDVD1-DPDVD4中的电荷转换。紫外-可见数据公开了λ_最大的值DPDVD1-DPDVD4化合物在可见光区（537.36-517.05纳米）的存在。有趣的是，DPDVD2在所有发色团中表现出带隙减小和更宽的吸收光谱，这可能是由于末端受体的负诱导效应 ( -I )。在标准供体聚合物（PTB7）和DPDVD2之间的界面处进行开路电压（V _oc）分析。对于DPDVD2，观察到更高的V _oc值 (3.34 V)在参考化合物和设计化合物之间。此外，利用DPDVR-DPDVD4 的重组能量发现显示的λ _e值低于λ _h，这表明这些发色团是电子传输迁移率的有希望的候选者。检查了DPDVD2在激发态具有更大激子解离的更大电荷迁移率，随后该化合物显示出λ _{e 的}最小值(0.015739 eV) 在所有发色团中。详细研究表明，这些分子可以作为有机太阳能电池 (OSC) 中的高效电子受体分子，这使它们成为开发廉价光电器件的有趣候选者。