Abstract：
BACKGROUND: In the present work, the influence of aromatic ring substitution on a series of small-donor organic molecules (A, B, C, D, and E) with isoxazole cores was investigated for photovoltaic applications in organic solar cells. Frontier molecular orbital analysis, chemical reactivity descriptors, dipole moment, and population analysis showed that all the organic materials have intramolecular charge transfer abilities capable of donating electrons to the acceptor material (PCBM). The required photovoltaic parameters such as Voc, FF, Jsc, LHE, and other associated optoelectronic parameters are reported. The results demonstrate that aromatic ring substitution influences charge transfer and power conversion efficiencies of solar cells. That is, an increase in the aromatic character of a material increases its charge transfer, and as a result, its photovoltaic properties are increased. Additionally, all the investigated derivatives are good charge transporters with suitable electron reorganization energies, which are beneficial for minimizing energy loss. Hence, these organic derivatives with isoxazole backbones are promising materials and may provide fresh insights into the design of new materials for organic solar cell applications.
METHODS: All calculations were performed using DFT and the ORCA 4.1.0 program package as the main tool for geometry optimization and frequency calculations. The Avogadro 1.2.1 visualization tool was used to prepare all input files executed by ORCA 4.1.0. The BP86, B3LYP, and wB97M series of functionals coupled with the def2/TZVP basis set were employed for geometry optimization. All energy-related calculations were carried out using the M06-2x functional. Multiwfn version 3.7 was used for aromaticity and population analysis. Excited state and UV-visible spectra were simulated using the TD-DFT method at the CAM-B3LYP-D3, wB97X-D3, and PBE0-D3 coupled with the ma-def2-TZVP basis set. Moreover, solvent effects were incorporated using the SMD scheme as incorporated in the ORCA software. Lastly, the RIJCOSX approximations were used to speed up calculations while maintaining accuracy.
METHODS: All calculations were performed using DFT and the ORCA 4.1.0 program package as the main tool for geometry optimization and frequency calculations. The Avogadro 1.2.1 visualization tool was used to prepare all input files executed by ORCA 4.1.0. The BP86, B3LYP, and wB97M series of functionals coupled with the def2/TZVP basis set were employed for geometry optimization. All energy-related calculations were carried out using the M06-2x functional. Multiwfn version 3.7 was used for aromaticity and population analysis. Excited state and UV-visible spectra were simulated using the TD-DFT method at the CAM-B3LYP-D3, wB97X-D3, and PBE0-D3 coupled with the ma-def2-TZVP basis set. Moreover, solvent effects were incorporated using the SMD scheme as incorporated in the ORCA software. Lastly, the RIJCOSX approximations were used to speed up calculations while maintaining accuracy.
摘要：
背景：在目前的工作中，芳环取代对一系列小供体有机分子的影响(A，B,C,D,和E）研究了异恶唑核在有机太阳能电池中的光伏应用。前沿分子轨道分析,化学反应性描述符，偶极矩,和群体分析表明，所有有机材料都具有能够向受体材料（PCBM）提供电子的分子内电荷转移能力。所需的光伏参数，如Voc，FF,Jsc,LHE,和其他相关的光电参数报告。结果表明，芳环取代会影响太阳能电池的电荷转移和功率转换效率。也就是说,材料芳香特性的增加增加了其电荷转移，结果，其光伏特性增加。此外,所有研究的衍生物都是具有合适电子重组能量的良好电荷传输体，这有利于减少能量损失。因此，这些具有异恶唑主链的有机衍生物是有前途的材料，可以为有机太阳能电池应用的新材料的设计提供新的见解。
方法：所有计算均使用DFT和ORCA4.1.0程序包作为几何形状优化和频率计算的主要工具进行。Avogadro1.2.1可视化工具用于准备ORCA4.1.0执行的所有输入文件。BP86,B3LYP,和wB97M系列泛函与def2/TZVP基集耦合用于几何优化。使用M06-2x函数进行所有能量相关计算。Multiwfn版本3.7用于芳香性和种群分析。使用TD-DFT方法在CAM-B3LYP-D3，wB97X-D3和PBE0-D3以及ma-def2-TZVP基础集上模拟了激发态和紫外可见光谱。此外，使用在ORCA软件中并入的SMD方案并入溶剂效应。最后,RIJCOSX近似值用于在保持准确性的同时加快计算速度。
方法：所有计算均使用DFT和ORCA4.1.0程序包作为几何形状优化和频率计算的主要工具进行。Avogadro1.2.1可视化工具用于准备ORCA4.1.0执行的所有输入文件。BP86,B3LYP,和wB97M系列泛函与def2/TZVP基集耦合用于几何优化。使用M06-2x函数进行所有能量相关计算。Multiwfn版本3.7用于芳香性和种群分析。使用TD-DFT方法在CAM-B3LYP-D3，wB97X-D3和PBE0-D3以及ma-def2-TZVP基础集上模拟了激发态和紫外可见光谱。此外，使用在ORCA软件中并入的SMD方案并入溶剂效应。最后,RIJCOSX近似值用于在保持准确性的同时加快计算速度。
