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首页> 外文期刊>Advanced energy materials >Relating Frontier Orbital Energies from Voltammetry and Photoelectron Spectroscopy to the Open-Circuit Voltage of Organic Solar Cells
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Relating Frontier Orbital Energies from Voltammetry and Photoelectron Spectroscopy to the Open-Circuit Voltage of Organic Solar Cells

机译：将伏安法和光电子能谱法的前沿轨道能量与有机太阳能电池的开路电压相关联

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摘要

For 19 diketopyrrolopyrrole polymers, the highest occupied molecular orbital (HOMO) energies are determined from i) the oxidation potential with square-wave voltammetry (SWV), ii) the ionization potential using ultraviolet photoelectron spectroscopy (UPS), and iii) density functional theory (DFT) calculations. The SWV HOMO energies show an excellent linear correlation with the open-circuit voltage (V-oc) of optimized solar cells in which the polymers form blends with a fullerene acceptor ([6,6]-phenyl-C-61-butyl acid methyl ester or [6,6]-phenyl-C-71-butyl acid methyl ester). Remarkably, the slope of the best linear fit is 0.75 +/- 0.04, i.e., significantly less than unity. A weaker correlation with V-oc is found for the HOMO energies obtained from UPS and DFT. Within the experimental error, the SWV and UPS data are correlated with a slope close to unity. The results show that electrochemically determined oxidation potentials provide an excellent method for predicting the V-oc of bulk heterojunction solar cells, with absolute deviations less than 0.1 V.
机译：对于19种二酮吡咯并吡咯聚合物，最高的占据分子轨道（HOMO）能量是根据以下条件确定的：i）方波伏安法（SWV）的氧化势，ii）紫外光电子能谱（UPS）的电离势，以及iii）密度泛函理论（DFT）计算。 SWV HOMO能量与优化的太阳能电池的开路电压（V-oc）表现出极好的线性关系，其中聚合物与富勒烯受体（[6,6]-苯基-C-61-丁酸甲基酯或[6,6]-苯基-C-71-丁酸甲酯）。值得注意的是，最佳线性拟合的斜率是0.75 +/- 0.04，即大大小于1。发现从UPS和DFT获得的HOMO能量与V-oc的相关性较弱。在实验误差范围内，SWV和UPS数据与接近于1的斜率相关。结果表明，电化学测定的氧化电势提供了一种预测体相异质结太阳能电池V-oc的极好方法，其绝对偏差小于0.1 V.

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  • 来源
    《Advanced energy materials》 |2019年第10期|1803677.1 -1803677.11|共11页
  • 作者

    Willems Robin E. M.; Weijtens Christ H. L.; de Vries Xander; Coehoorn Reinder; Janssen Rene A. J.;

  • 作者单位

    Eindhoven Univ Technol, Mol Mat & Nanosyst, POB 513, NL-5600 MB Eindhoven, Netherlands|Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands;

    Eindhoven Univ Technol, Mol Mat & Nanosyst, POB 513, NL-5600 MB Eindhoven, Netherlands|Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands;

    Eindhoven Univ Technol, Mol Mat & Nanosyst, POB 513, NL-5600 MB Eindhoven, Netherlands|Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands;

    Eindhoven Univ Technol, Mol Mat & Nanosyst, POB 513, NL-5600 MB Eindhoven, Netherlands|Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands;

    Eindhoven Univ Technol, Mol Mat & Nanosyst, POB 513, NL-5600 MB Eindhoven, Netherlands|Eindhoven Univ Technol, Inst Complex Mol Syst, POB 513, NL-5600 MB Eindhoven, Netherlands|Dutch Inst Fundamental Energy Res, De Zaale 20, NL-5612 AJ Eindhoven, Netherlands;

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  • 正文语种 eng
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  • 关键词

    density functional theory; open-circuit voltage; organic photovoltaics; square-wave voltammetry; ultraviolet photoelectron spectroscopy;

    机译：密度泛函理论;开路电压;有机光伏;方波伏安法;紫外光电子能谱;

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