Context

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 V_oc, FF, J_sc, 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.

Method

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.

中文翻译：

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N-[5'-甲基-3'-异恶唑基]-N-[(E)-1-(-2-噻吩)]亚甲基]胺及其异恶唑基衍生物作为本体异质结有机太阳能电池供体材料的理论筛选: DFT 和 TD-DFT 研究

 语境

在目前的工作中，研究了芳香环取代对一系列具有异恶唑核的小供体有机分子（A、B、C、D和E）的影响，以用于有机太阳能电池中的光伏应用。前沿分子轨道分析、化学反应描述符、偶极矩和布居分析表明，所有有机材料都具有分子内电荷转移能力，能够向受体材料（PCBM）提供电子。报告了所需的光伏参数，例如 V _oc 、FF、J _sc 、LHE 和其他相关光电参数。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，其光伏性能增加。此外，所有研究的衍生物都是良好的电荷传输剂，具有合适的电子重组能量，这有利于最大限度地减少能量损失。因此，这些具有异恶唑主链的有机衍生物是有前途的材料，并且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 ORCA 4.1.0 程序包作为几何优化和频率计算的主要工具进行。 Avogadro 1.2.1 可视化工具用于准备 ORCA 4.1.0 执行的所有输入文件。 BP86、B3LYP 和 wB97M 系列泛函与 def2/TZVP 基组相结合用于几何优化。所有与能量相关的计算均使用 M06-2x 泛函进行。 Multiwfn 3.7 版用于芳香度和总体分析。使用 TD-DFT 方法在 CAM-B3LYP-D3、wB97X-D3 和 PBE0-D3 上结合 ma-def2-TZVP 基组模拟激发态和紫外-可见光谱。此外，使用 SMD 方案纳入了溶剂效应，如 ORCA 软件中所纳入的那样。最后，使用 RIJCOSX 近似来加快计算速度，同时保持准确性。