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首页> 外文期刊>RSC Advances >Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones
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Rational computing of energy levels for organic electronics: the case of 2-benzylidene-1,3-indandiones

机译：合理计算有机电子的能级：以2-亚苄基-1,3-茚满二酮为例

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Device engineering in organic electronics, an active area of research, requires knowledge of the energy levels of organic materials (traditionally but ambiguously denoted as HOMO and LUMO). These can be effectively determined by electrochemical investigation, but yet more effective would be quantum chemical (QC) computation of these quantities. However, there is no consensus on the computational method in the research community. Ongoing discussions often focus on choosing the right density functional method, but neglect other model parameters, in particular, the basis set. This study considers comparison of various methodologies and parameters for predicting ionization energy I and electron affinity A. Our aim was to outline a QC 'recipe' used in the search of new structures with desired energy levels for application in the field of organic electronics. Validation of calculated results to electrochemically determined values through linear regression and effect decomposition were used for compiling the recipe, ensuring trend-descriptive and resource-effective combination of QC model parameters. In particular, accounting for solvation by the medium is found to be essential and hardly consuming any additional CPU time. Basis set extension with extra valence functions is found to be much more effective than by adding diffuse functions. Among explored methods, B3LYP/6-311G(d) + CPCM is the recommended one for ionization energy, providing experimental quality results suitable for screening purposes. CAM-B3LYP is deemed more efficient for electron affinity, though by far not achieving the desired quality. Correction by computed reference redox pair potential is also found to be overall advantageous.
机译：有机电子学中的设备工程是一个活跃的研究领域，需要了解有机材料的能级（传统上但模糊地表示为HOMO和LUMO）。这些可以通过电化学研究有效地确定，但是更有效的方法是对这些数量进行量子化学（QC）计算。但是，研究界尚未就计算方法达成共识。正在进行的讨论通常集中在选择正确的密度泛函方法上，而忽略了其他模型参数，尤其是基集。这项研究考虑了预测电离能I和电子亲和力A的各种方法和参数的比较。我们的目的是概述用于寻找具有所需能级的新结构的QC“配方”，以用于有机电子领域。通过线性回归和效应分解将计算结果验证为电化学确定的值，用于编制配方，以确保QC模型参数的趋势描述性和资源有效组合。特别是，考虑到介质溶剂化是必不可少的，几乎不会消耗任何额外的CPU时间。发现具有附加价函数的基集扩展比通过添加扩散函数更有效。在探索的方法中，推荐使用B3LYP / 6-311G（d）+ CPCM作为电离能量的方法，提供适合筛选目的的实验质量结果。 CAM-B3LYP被认为对电子亲和力更有效，尽管到目前为止仍未达到所需的质量。还发现通过计算的参考氧化还原对电位进行的校正总体上是有利的。

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