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Structure and Disorder in Squaraine-C_(60) Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface

机译:Squaraine-C_(60)有机太阳能电池中的结构和无序:供体-受体界面上分子堆积和电子耦合的理论描述

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摘要

Organic solar cells based on the combination of squaraine dyes (as electron donors) and fullerenes (as electron acceptors) have recently garnered much attention. Here, molecular dynamics simulations are carried out to investigate the evolution of a squaraine-C_(60) bilayer interface as a function of the orientation and order of the underlying squaraine layer. Electronic couplings between the main electronic states involved in exciton dissociation and charge (polaron pair) recombination are derived for donor-acceptor complexes extracted from the simulations. The results of the combined molecular-dynamics-quantum-mechanics approach provide insight into how the degree of molecular order and the dynamics at the interface impact the key processes involved in the photovoltaic effect.
机译:最近,基于方酸染料(作为电子供体)和富勒烯(作为电子受体)的组合的有机太阳能电池备受关注。在这里,进行分子动力学模拟以研究方酸-C_(60)双层界面作为基础方酸层的方向和顺序的函数的演变。激子解离和电荷(极化子对)重组所涉及的主要电子态之间的电子耦合,是从模拟中提取的供体-受体复合物。分子动力学-量子力学相结合的方法的结果为深入了解分子有序度和界面动力学如何影响光伏效应所涉及的关键过程提供了见识。

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  • 来源
    《Advanced Functional Materials》 |2014年第24期|3790-3798|共9页
  • 作者单位

    School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA;

    School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA,Universidade de Brasilia Instituto de Fisica Brasilia, DF 70919-970, Brazil;

    School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA,Laboratoire de Physicochimie des Polymeres et des Interfaces (LPPI) Universite de Cergy-Pontoise 5 Mail Gay-Lussac, F-95031, Cergy-Pontoise Cedex, France;

    Department of Chemistry Faculty of Science King Abdulaziz University Jeddah 21589, Saudi Arabia;

    Department of Chemistry Faculty of Science King Abdulaziz University Jeddah 21589, Saudi Arabia;

    School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA;

    School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology Atlanta, Georgia 30332-0400, USA,Department of Chemistry Faculty of Science King Abdulaziz University Jeddah 21589, Saudi Arabia;

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