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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers
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Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers

机译：中性杂环共轭聚合物中带隙的准确预测

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摘要

Heterocyclic π-electron polymers such as polythiophene, polypyrrole, and polyfuran attract wide interest on both experimental and theoretical levels. While the optical properties of these materials are dominated by the band gap, no accurate, reliable computational method currently exists to predict the band gaps of large oligomers. Six computational methods, including ZINDO/CIS, ZINDO/RPA, HF/CIS, HF/RPA, TDDFT/TDA, and TDDFT are compared here for a set of 60 structurally well-defined heterocyclic oligomers of varied structure. All six methods are compared using both AM1 semiempirical and B3LYP DFT predicted geometries. Among the methods, the semiempirical ZINDO/CIS method applied to DFT-predicted geometries affords the best agreement between computed and experimental band gaps, yielding an RMS error of 0.31 eV over the data set considered. Analysis of the computed band gaps provides a simple, straightforward empirical correction that significantly improves the accuracy of all six methods, with RMS errors between 0.23 eV and 0.44 eV for TDDFT using DFT-predicted geometries and for ZINDO/RPA using AM1-predicted geometries, respectively.
机译：杂环π电子聚合物（例如聚噻吩，聚吡咯和聚呋喃）在实验和理论上都引起了广泛的关注。尽管这些材料的光学性能受带隙支配，但目前尚不存在准确，可靠的计算方法来预测大低聚物的带隙。这里比较了包括ZINDO / CIS，ZINDO / RPA，HF / CIS，HF / RPA，TDDFT / TDA和TDDFT在内的六种计算方法，以得到一组60个结构良好，结构各异的杂环低聚物。使用AM1半经验和B3LYP DFT预测的几何图形对所有六种方法进行了比较。在这些方法中，应用于DFT预测的几何的半经验ZINDO / CIS方法在计算带隙和实验带隙之间提供了最佳的一致性，在所考虑的数据集上产生0.31 eV的RMS误差。分析计算出的带隙可提供一种简单，直接的经验校正，可显着提高所有六种方法的准确性，使用DFT预测的几何结构的TDDFT和使用AM1预测的几何结构的ZINDO / RPA，RMS误差在0.23 eV和0.44 eV之间，分别。

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