Roy Juganta K, Kar Supratik, Leszczynski Jerzy
Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS 39217, USA.
Materials (Basel). 2019 Jul 16;12(14):2282. doi: 10.3390/ma12142282.
Ten novel fullerene-derivatives (FDs) of C and C had been designed as acceptor for polymer solar cell (PSC) by employing the quantitative structure-property relationship (QSPR) model, which was developed strategically with a reasonably big pool of experimental power conversion efficiency (PCE) data. The QSPR model was checked and validated with stringent parameter and reliability of predicted PCE values of all designed FDs. They were assessed by the applicability domain (AD) and process randomization test. The predicted PCE of FDs range from 7.96 to 23.01. The obtained encouraging results led us to the additional theoretical analysis of the energetics and UV-Vis spectra of isolated dyes employing Density functional theory (DFT) and Time-dependent-DFT (TD-DFT) calculations using PBE/6-31G(d,p) and CAM-B3LYP/6-311G(d,p) level calculations, respectively. The FD4 is the best C-derivatives candidates for PSCs as it has the lowest exciton binding energy, up-shifted lowest unoccupied molecular orbital (LUMO) energy level to increase open-circuit voltage (V) and strong absorption in the UV region. In case of C-derivatives, FD7 is potential candidate for future PSCs due to its strong absorption in UV-Vis region and lower exciton binding energy with higher V. Our optoelectronic results strongly support the developed QSPR model equation. Analyzing QSPR model and optoelectronic parameters, we concluded that the FD1, FD2, FD4, and FD10 are the most potential candidates for acceptor fragment of fullerene-based PSC. The outcomes of tactical molecular design followed by the investigation of optoelectronic features are suggested to be employed as a significant resource for the synthesis of FDs as an acceptor of PSCs.
通过运用定量结构-性质关系（QSPR）模型，设计了10种新型的C和C富勒烯衍生物（FDs）作为聚合物太阳能电池（PSC）的受体，该模型是利用大量合理的实验功率转换效率（PCE）数据战略性开发的。通过严格的参数以及所有设计的FDs预测PCE值的可靠性，对QSPR模型进行了检验和验证。通过适用域（AD）和过程随机化测试对它们进行了评估。FDs的预测PCE范围为7.96至23.01。获得的令人鼓舞的结果促使我们对孤立染料的能量学和紫外-可见光谱进行额外的理论分析，分别使用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算，计算水平分别为PBE/6-31G(d,p)和CAM-B3LYP/6-311G(d,p)。FD4是PSC的最佳C衍生物候选物，因为它具有最低的激子结合能，最低未占据分子轨道（LUMO）能级上移以增加开路电压（V），并且在紫外区域有强吸收。对于C衍生物，FD7由于其在紫外-可见区域的强吸收以及较低的激子结合能和较高的V，是未来PSC的潜在候选物。我们的光电结果有力地支持了所开发的QSPR模型方程。通过分析QSPR模型和光电参数，我们得出结论，FD1、FD2、FD4和FD10是基于富勒烯的PSC受体片段最具潜力的候选物。战术分子设计的结果以及随后对光电特性的研究被建议用作合成作为PSC受体的FDs的重要资源。
