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首页> 外文期刊>Physical chemistry chemical physics: PCCP >TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids
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TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids

机译：使用全球和范围分离的混合物的熔环电子受体的UV可见光谱的TD-DFT基准

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摘要

Non-fullerene acceptors, especially acceptor-donor-acceptor structured fused-ring electron acceptors (FREAs), have attracted widespread attention in organic solar cells because of their versatile molecular design in fine-tuning light absorption and energy levels. We report the accuracy of Time-Dependent Density Functional Theory (TD-DFT) for FREAs by comparing their theoretically predicted vertical absorption wavelength (lambda(ver-abso)) with the experimental maximum absorption (lambda(max)). The lambda(ver-abso) values of 50 molecules obtained from major types of FREAs have been investigated using TD-DFT by considering the solvent effects. The values of lambda(ver-abso) predicted with a pure density functional (PBE), global hybrids (B3LYP and PBE0) and range-separated schemes (CAM-B3LYP and LC-omega PBE) follow the exact exchange percentage included at an intermediate inter-electronic distance. Global hybrids outperform all other schemes. The mean absolute error provided is 22 nm by PBE0 and 38 nm by B3LYP for the whole set of molecules. The maximum deviation of 92 nm provided by B3LYP and 69 nm provided by PBE0 confirms that PBE0 is more appropriate for predicting the absorption wavelengths when designing new FREAs. By applying linear regression analysis to obtain the calibration curve, we found that the range-separated methods provide an equal or even more consistent description of FREA excited states. For the whole set of molecules, linearly corrected data yield an average error of 25 and 27 nm for CAM-B3LYP and LC-omega PBE, respectively. Consequently, when a statistical analysis technique is applicable for a certain series of FREAs, a theoretical method permits a chemically comprehensive and empirically good explanation of UV/Vis spectra for newly-designed FREAs.
机译：非富勒烯受体，特别是受体 - 供体 - 受体结构稠环的电子受体（FREAs），吸引了，因为它们在微调的光吸收和能量水平多功能分子设计在有机太阳能电池广泛关注。我们通过他们的理论预测垂直吸收波长（波长（VER-ABSO））与实验最大吸收（波长（最大值））比较汇报FREAs时密度泛函理论（TD-DFT）的精度。拉姆达（VER-ABSO）从主要类型FREAs获得50个分子的值已被使用TD-DFT通过考虑溶剂效应的影响。拉姆达的（VER-ABSO）用纯密度泛函（PBE）预测（B3LYP和PBE0）范围分隔的方案（CAM-B3LYP和LC-ωPBE）值，全球杂交，并按照包括在中间的确切交换百分比间电子距离。全球混合动力车胜过所有其他方案。提供的平均绝对误差为通过PBE0 22 nm和通过B3LYP为整个组分子的38纳米。由PBE0确认提供的由B3LYP提供92纳米和69纳米的最大偏差即PBE0更适合设计新FREAs当预测所述吸收波长。通过应用线性回归分析以得到校准曲线，我们发现在该范围分隔的方法提供FREA激发态的相等或甚至更一致的描述。对于整个组分子，线性校正数据产生用于CAM-B3LYP分别25和27 nm和LC-ωPBE，平均误差。因此，当一个统计分析的技术可用于特定系列FREAs的，理论上的方法允许的UV / Vis光谱用于新设计的FREAs化学全面和凭经验很好的解释。

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  • 作者

    Ali Amjad; Rafiq Muhammad Imran; Zhang Zhuohan; Cao Jinru; Geng Renyong; Zhou Baojing; Tang Weihua;

  • 作者单位

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

    Nanjing Univ Sci &

    Technol Sch Chem Engn Nanjing 210094 Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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