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首页> 外文期刊>Advanced Functional Materials >First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy
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First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy

机译：聚合物-富勒烯络合物中电荷转移激发的第一性原理计算：过量能量的影响

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摘要

The ability of quantum simulations to predict the electronic structure at donor/acceptor interfaces and correlate it with the quantum efficiency of organic solar cells remains a major challenge. The need to describe with increased accuracy electron-electron and electron-hole interactions, while better accounting for disorder and environmental screening in realistic interfaces, requires significant progress to improve both the accuracy and computational efficiency of available quantum simulation methods. In the present study, the results of different ab initio techniques are compared, namely time-dependent density functional and many-body perturbation theories, with experimental data on three different polymer/fullerene heterojunotions. It is shown that valuable information concerning the thermodynamic drive for electron-hole dissociation or recombination into triplets can be obtained from such calculations performed on model interfaces. In particular, the ability of these approaches to reproduce the Veldman and co-workers classification of the three studied interfaces is discussed, showing the success and limits of state-of-the-art ab initio techniques.
机译：量子模拟预测供体/受体界面上的电子结构并将其与有机太阳能电池的量子效率相关的能力仍然是一个重大挑战。需要以更高的精度描述电子-电子和电子-空穴相互作用，同时更好地说明现实界面中的无序和环境屏蔽，需要在改善现有量子模拟方法的准确性和计算效率方面取得重大进展。在本研究中，比较了不同的从头算技术的结果，即与时间有关的密度泛函理论和多体微扰理论，以及关于三种不同的聚合物/富勒烯杂原子的实验数据。结果表明，可以从在模型界面上执行的此类计算获得有关将电子-空穴解离或重组为三重态的热力学驱动的有价值的信息。特别是，讨论了这些方法再现三个研究界面的Veldman和同事分类的能力，显示了从头开始技术的成功和局限性。

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  • 来源
    《Advanced Functional Materials》 |2015年第13期|1972-1984|共13页
  • 作者

    Dorota Niedzialek; Ivan Duchemin; Thiago Branquinho de Queiroz; Silvio Osella; Akshay Rao; Richard Friend; Xavier Blase; Stephan Kuemmel; David Beljonne;

  • 作者单位

    Experimental Solid State Physics Group The Blackett Laboratory Imperial College Prince Consort Road, London SW7 2BZ, UK;

    INAC, SP2M/L sim, CEA cedex 09, 38054 Grenoble, France;

    Theoretical Physics Ⅳ University of Bayreuth 95440 Bayreuth, Germany;

    Laboratory for Chemistry of Novel Materials Center for Innovation and Research in Materials and Polymers (CIRMAP) University of Mons 20 Place du Parc 7000, Mons, Belgium;

    Optoelectronics Group Cavendish Laboratory J J Thomson Avenue Cambridge CB3 0HE, UK;

    Optoelectronics Group Cavendish Laboratory J J Thomson Avenue Cambridge CB3 0HE, UK;

    CNRS, Institut Neel, 38042 Grenoble, France Univ. Grenoble Alpes Institut Neel 38042, Grenoble, France;

    Theoretical Physics Ⅳ University of Bayreuth 95440 Bayreuth, Germany;

    Laboratory for Chemistry of Novel Materials Center for Innovation and Research in Materials and Polymers (CIRMAP) University of Mons 20 Place du Parc 7000, Mons, Belgium;

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