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首页> 外文期刊>Advanced energy materials >A Systematic Approach to the Design Optimization of Light-Absorbing Indenofluorene Polymers for Organic Photovoltaics
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A Systematic Approach to the Design Optimization of Light-Absorbing Indenofluorene Polymers for Organic Photovoltaics

机译：有机光伏光吸收性茚芴聚合物设计优化的系统方法

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摘要

The synthesis and optimization of new photovoltaic donor polymers is a time-consuming process. Computer-based molecular simulations can narrow the scope of materials choice to the most promising ones, by identifying materials with desirable energy levels and absorption energies. In this paper, such a retrospective analysis is presented of a series of fused aromatic push–pull copolymers. It is demonstrated that molecular calculations do indeed provide good estimates of the absorption energies measured by UV–vis spectroscopy and of the ionization potentials measured by photoelectron spectroscopy in air. Comparing measured photovoltaic performance of the polymer series to the trend in efficiencies predicted by computation confirms the validity of this approach.
机译：新的光伏供体聚合物的合成和优化是一个耗时的过程。通过识别具有所需能级和吸收能的材料，基于计算机的分子模拟可以将材料的选择范围缩小到最有前途的材料。在本文中，对一系列稠合的芳族推挽共聚物进行了回顾性分析。结果表明，分子计算确实可以很好地估计通过紫外可见光谱测量的吸收能和通过光电子能谱测量的空气中的电离势。将测得的聚合物系列的光伏性能与通过计算预测的效率趋势进行比较，证实了该方法的有效性。

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  • 来源
    《Advanced energy materials》 |2012年第2期|1-6|共6页
  • 作者

    James Kirkpatrick; Christian B. Nielsen; Weimin Zhang; Hugo Bronstein; R. Shahid Ashraf; Martin Heeney; Iain McCulloch;

  • 作者单位

    Mathematical Institute University of Oxford 24-29 St. Giles Oxford OX1 3LB UK;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

    Guangxi University for Nationalities Nanning 530006 P.R. China;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

    Department of Chemistry and Centre for Plastic Electronics Imperial College London London SW7 2AZ UK;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    conjugated polymers; DFT calculations; molecular simulations; organic photovoltaics; solar cells;

    机译：共轭聚合物;DFT计算;分子模拟;有机光伏;太阳能电池;

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