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首页> 外文期刊>Organic Electronics >On the reliability of determination of energies of HOMO and LUMO levels in organic semiconductors from electrochemical measurements. A simple picture based on the electrostatic model
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On the reliability of determination of energies of HOMO and LUMO levels in organic semiconductors from electrochemical measurements. A simple picture based on the electrostatic model

机译：从电化学测量确定有机半导体中HOMO和LUMO能级能量的可靠性。基于静电模型的简单图片

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摘要

Relations between energies of ionized levels (HOMO and LUMO levels) obtained from photoelectron spectroscopy (UPS and 1PES) of molecular solids, and oxidation (reduction) potentials of respective molecules dissolved in non-aqueous solvents are re-examined. Several classes of molecules are taken into account: polycyclic aromatic hydrocarbons, fullerenes, aromatic amines and anhydrides, sulfur- and selenium-containing molecules, coordination complexes, etc. It is demonstrated that the equations, commonly employed to evaluate the solid state energies of ionized levels from electrochemical measurements, should be modified. Based on literature data gathered for over 100 molecules, empirical correlations are determined allowing for estimation of the solid-state ionization energies and electron affinities from electrochemical experiments. The correlation coefficients depend on the selection of molecules involved and potential range but for the most common combination of these two parameters the following correlations are proposed: I_c = (1.15 ± 0.09) × (eπ_(ox)) + (4.79 ± 0.07) eV, and A_c = (1.18 ± 0.05) × (eπ_(red)) + (4.83 ± 0.10) eV. A model is put forward explaining the course of the correlations.
机译：重新检查从分子固体的光电子能谱（UPS和1PES）获得的电离能级（HOMO和LUMO能级）的能量与溶解在非水溶剂中的各个分子的氧化（还原）电势之间的关系。考虑了几类分子：多环芳烃，富勒烯，芳族胺和酸酐，含硫和硒的分子，配位化合物等。证明了通常用于评估电离态固体能的方程式电化学测量中的浓度应进行修改。基于收集到的100多个分子的文献数据，确定了经验相关性，从而可以根据电化学实验估算固态电离能和电子亲和力。相关系数取决于所涉及分子的选择和电位范围，但是对于这两个参数的最常见组合，提出了以下相关关系：I_c =（1.15±0.09）×（eπ_（ox））+（4.79±0.07）eV ，并且A_c =（1.18±0.05）×（eπ_（red））+（4.83±0.10）eV。提出了解释相关过程的模型。

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  • 来源
    《Organic Electronics》 |2016年第6期|300-310|共11页
  • 作者

    Juliusz Sworakowski; Jozef Lipinski; Krzysztof Janus;

  • 作者单位

    Wroclaw University of Technology, Faculty of Chemistry, Engineering and Modeling of Advanced Materials, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland;

    Wroclaw University of Technology, Faculty of Chemistry, Department of Physical and Quantum Chemistry, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland;

    Wroclaw University of Technology, Faculty of Chemistry, Engineering and Modeling of Advanced Materials, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    HOMO level; LUMO level; Ionization energy; Electron affinity; Organic semiconductor;

    机译：HOMO级别;LUMO等级;电离能;电子亲和力有机半导体;

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